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[ CAS No. 1228829-43-3 ] {[proInfo.proName]}

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Chemical Structure| 1228829-43-3
Chemical Structure| 1228829-43-3
Structure of 1228829-43-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1228829-43-3 ]

CAS No. :1228829-43-3 MDL No. :MFCD18073530
Formula : C8H4BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :ISDAIUVVUFKSKP-UHFFFAOYSA-N
M.W : 210.03 Pubchem ID :60150324
Synonyms :

Calculated chemistry of [ 1228829-43-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.24
TPSA : 40.86 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 1.79
Log Po/w (WLOGP) : 2.13
Log Po/w (MLOGP) : 1.51
Log Po/w (SILICOS-IT) : 2.63
Consensus Log Po/w : 1.91

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.61
Solubility : 0.519 mg/ml ; 0.00247 mol/l
Class : Soluble
Log S (Ali) : -2.27
Solubility : 1.14 mg/ml ; 0.00541 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.29
Solubility : 0.107 mg/ml ; 0.000512 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 1228829-43-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1228829-43-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 1228829-43-3 ]

[ 1228829-43-3 ] Synthesis Path-Downstream   1~19

  • 1
  • [ 218301-22-5 ]
  • [ 1228829-43-3 ]
YieldReaction ConditionsOperation in experiment
18% With lithium bromide In 1-methyl-pyrrolidin-2-one at 150℃; for 84h; Inert atmosphere; A.A Step A: Preparation of 2-bromo-5-formylbenzonitrile: [006131 Step A: Preparation of 2-bromo-5-formylbenzonitrile: To a 1 liter, 3-neckround bottom flask equipped with a condenser, and temperature probe was added 2-fluoro-5-formylbenzonitrile (20 g, 134 mmol) and 535 mL of NMP, and lithium bromide (116.5 g,1341 mmol). A modest exotherm was observed. This mixture was warmed to 150 °C under a nitrogen atmosphere for 3.5 days. After cooling to ambient temperature, the mixture was diluted with 2 liters of ice water, and extracted two times with MTBE. The combined extracts were washed two times with brine, dried over magnesium sulfate, and concentrated under reduced pressure. The resulting crude material was purified by flash chromatography, eluting with 100% DCM, to give 2-bromo-5-formylbenzonitrile as a white solid (5 g, 18% yield).
  • 2
  • [ 1065010-87-8 ]
  • [ 1228829-43-3 ]
  • [ 1610416-48-2 ]
YieldReaction ConditionsOperation in experiment
64% With potassium phosphate; palladium diacetate; ruphos In toluene at 110℃; for 16h; Sealed tube; Inert atmosphere; A.B Step B: Preparation of 2-cyclopropyl-5-formylbenzonitrile 1006141 Step B: Preparation of 2-cyclopropyl-5-formylbenzonitrile: A heavy walled pressure tube was charged with 2-bromo-5-formylbenzonitrile (500 mg, 2.38 mmol) and 8 mL of toluene. To this mixture was added potassium cyclopropyltrifluoroborate (1.41 g, 9.52 mmol), palladium acetate (80 mg, 0.36 mmol), dicyclohexyl(2’,6’-diisopropoxy-[1,1’- biphenylj-2-yl)phosphine (333 mg, 0.71 mmol), K3P04 (1.52 g, 7.14 mmol), and 2 mE of water. The mixture was purged with nitrogen for 5 minutes, tube sealed, and heated to 110°C for 16 hours, then allowed to cool to ambient temperature. The mixture was then diluted with EtOAc/brine and filtered through GF/F filter paper. The organics were isolated from the filtrate, dried over sodium sulfate and concentrated under reduced pressure. The resulting crude material was purified by flash chromatography, eluting with 15% ethyl acetate/hexane to 25% ethyl acetate/Hex, to give 2-cyclopropyl-5-formylbenzonitrile (260 mg, 64% yield).
  • 3
  • [ 395083-14-4 ]
  • [ 1228829-43-3 ]
  • [ 1610416-89-1 ]
YieldReaction ConditionsOperation in experiment
91% With potassium phosphate; palladium diacetate; ruphos In toluene at 110℃; Inert atmosphere; 34.A Step A: Preparation of 5-formyl-2-(prop-1-en-2-yl)benzonitrile j008601 Step A: Preparation of 5-formyl-2-(prop-1-en-2-yl)benzonitrile: Charged a thick walled glass pressure vessel with 2-bromo-5-formylbenzonitrile (Preparation A, Step A, 1.0 g, 4.8 mmol) and anhydrous toluene (20 mE). To this was added potassium isopropenyltrifluoroborate (2.82 g, 19.0 mmol), Pd(OAc)2 (0.053 g, 0.29 mmol), and dicyclohexyl(2’,6’- diisopropoxy-[1,1’-biphenylj-2-yl)phosphine (0.22 g, 0.48 mmol), followed by K3P04 (3.0 g, 14 mmol), and water (5 mL). Sparged with Ar gas for 5-10 minutes. Heated to 110 °C overnight. After cooling to ambient temperature, the mixture was transferred to a separatory funnel with EtOAc (30 mL) and water (30 mE). Separated phases. Washed organic phase with brine (30 mL), dried (MgSO4), filtered, and concentrated. The crude material was purified by Biotage Flash 40 silica gel chromatography, eluting with a gradient of 1 0%-20% EtOAc/hexanes. Yield: 756 mg (9 1%).
  • 4
  • [ 1019205-65-2 ]
  • [ 1228829-43-3 ]
  • [ 1610416-52-8 ]
YieldReaction ConditionsOperation in experiment
50% With palladium diacetate; ruphos In tetrahydrofuran for 1h; Sealed tube; Inert atmosphere; B.A Step A: Preparation of 2-cyclobutyl-5-formylbenzonitrile: 1006181 Step A: Preparation of 2-cyclobutyl-5-formylbenzonitrile: To a heavy walled pressure tube was added 2-bromo-5-formylbenzonitrile (250 mg, 1.19 mmol) and 5 mL of dry THF. To this was added palladium acetate (26.7 mg, 0.119 mmol), S-Phos (73.3 mg, 0.179 mmol), and cyclobutyizinc bromide 5.95 mL, 2.98 mmol, 0.5 M in THF), the tube was sealed and and stirred under a nitrogen atmosphere for one hour. The mixture was then diluted with EtOAc/water and filtered through GF/F filter paper. The organics were isolated from the filtrate, dried over sodium sulfate and concentrated under reduced pressure. The crude material was purified by flash chromatography to give 2-cyclobutyl-5- formylbenzonitrile (110 mg, 50% yield) as an oil.
  • 5
  • [ 917-64-6 ]
  • [ 1228829-43-3 ]
  • [ 1610416-65-3 ]
YieldReaction ConditionsOperation in experiment
91% In tetrahydrofuran; diethyl ether at 0℃; for 0.5h; Inert atmosphere; J.A Step A: Preparation of 2-bromo-5-(1 -hydroxyethyl)benzonitrile 1006341 Step A: Preparation of 2-bromo-5-(1 -hydroxyethyl)benzonitrile: A round bottom flask and nitrogen inlet was charged with 2-bromo-5-formylbenzonitrile (0.300 g, 1.43 mmol) and dry THF (14 mL). This solution was chilled to 0 °C and MeMgI (0.952 mL,2.86 mmol, 3M in ether) was then added by syringe, resulting in a cloudy mixture. This mixture was stirred at 0°C for 30 minutes, then quenched with saturated ammonium chloride solution. Water was added and the mixture was extracted 2 times with EtOAc, extracts dried over sodium sulfate and concentrated under reduced pressure to give 2-bromo-5-(l- hydroxyethyl)benzonitrile (0.295 mg, 91%) as an orange oil.
  • 6
  • 2-bromo-5-formylbenzonitrile [ No CAS ]
  • [ 1261609-83-9 ]
YieldReaction ConditionsOperation in experiment
65% With sodium tetrahydroborate; ethanol; at 20℃;Inert atmosphere; Cooling with ice; Step A: Preparation of 2-bromo-5-(hydroxymethyl)benzonitrile [00229] To a magnetically stirred mixture of 2-bromo-5-formylbenzonitrile (1 g, 4.76 mmol) in dry EtOH (23.81 ml) at ice-bath temperatures was added NaBH4 (0.216 g, 5.71 mmol) in a dry 100 mL round-bottomed flask under a N2 atmosphere. The reaction mixture was stirred at reduced temperature and allowed to warm to rt overnight. The reaction mixture was evaporated to dryness, and the crude residue was diluted with sat'd aq. NH4C1 and stirred for 30 minutes. Then, 2N HC1 was added with continued stirring until bubbling ceased. The resulting white precipitate was filtered with suction and air-dried to afford 688 mg (65%) of the title compound as a white solid. 1H NMR (400 MHz, DMSO) delta 7.84 (d, J = 5.1 Hz, 1H), 7.83 (s, 1H), 7.61 - 7.57 (m, 1H), 5.57 (s, 1H), 4.51 (s, 2H). 13C NMR (101 MHz, DMSO) delta 143.50, 132.86, 132.85, 132.26, 122.08, 117.30, 113.98, 61.27. ESIMS m z 212.0 [M+H]+.
  • 7
  • [ 2222960-80-5 ]
  • [ 1228829-43-3 ]
YieldReaction ConditionsOperation in experiment
With silver nitrate In water; acetonitrile at 80℃; for 5h; 1 AgN03 (864.14 mg, 5.09 mmol) was added to a solution of Compound B13-2 (600.00 mg, 1.70 mmol) in CH3CN (25.00 mL)/H20 (10.00 mL). The mixture was stirred at 80°C for 5 hours. TLC showed mostly desired product was formed. The mixture was concentrated to give a residue which was purified by column chromatography (S1O2, petroleum ether: ethyl acetate mixture with a ratio of 20: 1 to 5: 1) to afford Compound BD13-3 (900.00 mg, crude) as a white solid.
  • 8
  • [ CAS Unavailable ]
  • [ 1228829-43-3 ]
  • [ 2092210-78-9 ]
YieldReaction ConditionsOperation in experiment
Stage #1: methylamine hydrochloride; 2-bromo-5-formylbenzonitrile With triethylamine In methanol Stage #2: With acetic acid In methanol at 15℃; for 1h; Stage #3: With sodium cyanoborohydride In methanol at 15℃; for 12h; 1 The pH of a solution of methanamine hydrochloride (713.68 mg, 10.56 mmol) in MeOH (15.00 mL) was adjusted to 10 with the addition of TEA (713.05 mg, 7.04mmol). Compound BD13-3 (740.00 mg, 3.52 mmol) was added to the solution. AcOH (21.14 mg, 352.00 μηιο) was then added to the reaction mixture to adjust the pH of the solution to 5. The mixture was stirred at 15°C for 1 hour. NaBH3CN (1.11 g, 17.60 mmol, 5.00 eq) was added and the mixture was stirred at 15°C for 12 hours. LCMS showed the production of BD13-4. The reaction was concentrated to give a residue which was dissolved in EtOAc (30 mL), washed with saturated aqueous NaHCC (20 mL * 3), dried over anhydrous Na2SC>4, filtered, and concentrated to afford Compound BD13-4 (750.00 mg, crude) as yellow oil, which was used directly for the next step without further purification.
  • 9
  • [ 1228829-43-3 ]
  • [ 2284536-14-5 ]
YieldReaction ConditionsOperation in experiment
89% With hydroxylamine hydrochloride; sodium acetate In ethanol at 20℃; for 3h; 24 2-bromo-5-[(lE)-(hydroxyimino)methyl]benzonitrile Into a 100-mL round-bottom flask was placed 2-bromo-5-formylbenzonitrile (2 g, 9.52 mmol, 1.00 equiv), ethanol (40 mL), NaOAc (1.2 g, 1.50 equiv) and NH20H.HC1 (0.79 g, 1.20 equiv). The resulting solution was stirred for 3 h at room temperature. The resulting mixture was concentrated under vacuum. The resulting solution was diluted with 50 ml of water and then extracted with 3x40 mL of ethyl acetate. The organic layers were combined and washed with 40 mL of brine. The organic layer were collected and dried over anhydrous sodium sulfate and concentrated under vacuum. This resulted in 1.9 g (89%) of 2-bromo-5-[(lE)-(hydroxyimino)methyl]benzonitrile as a white solid.
  • 10
  • [ 81290-20-2 ]
  • [ 1228829-43-3 ]
  • [ 2376599-75-4 ]
YieldReaction ConditionsOperation in experiment
Stage #1: (trifluoromethyl)trimethylsilane; 2-bromo-5-formylbenzonitrile With cesium fluoride In tetrahydrofuran at 0 - 20℃; for 1.5h; Stage #2: With tetrabutyl ammonium fluoride In tetrahydrofuran 65.B Step B. Synthesis of 2-bromo-5-(l,l,l,3,3,3-hexafluoro-2-hydroxypropan-2- yl)benzonitrile Intermediate: 2-Bromo-5-formylbenzonitrile (1.0 equiv) was dissolved in THF to which was added TMSCF3 (2.0 equiv) and the mixture was cooled to 0°C. To the mixture was added CsF (0.3 equiv). The resulting mixture was stirred at 0°C for 30 min and then at rt lh. To the mixture was added 1M TBAF (2.0 equiv). The reaction was then quenched with saturated NH4Cl (50 mL) and extracted with 2x40 mL hexane. The organic phase was dried over MgS0 and concentrated in vacuum to afford oil 2-bromo-5-(2,2,2-trifluoro-l-hydroxyethyl)benzonitrile which was used without purification.
With tetrabutyl ammonium fluoride In tetrahydrofuran at 0 - 20℃; for 1.5h; G.C Step C. 2-Bromo-5-formylbenzonitrile (1.0 equiv) was dissolved in anhydrous THF and TMSCF3(2.0 equiv) was added. The mixture was cooled at 0°C. To the mixture was added CsF (0.3 equiv). The resulting mixture was stirred at 0°C for 30 min, then at rt for lh. To the mixture was added 1M TABF (2.0 equiv). The reaction was then quenched with saturated NH4Cl (50 mL), extracted with 2x40 mL hexane. The organic phase was dried over MgS04and concentrated in vacuum to afford 2-bromo-5-(2,2,2-trifluoro-l-hydroxyethyl)benzonitrile as an oil that was used for next reaction without purification.
  • 11
  • [ 22782-40-7 ]
  • [ 1228829-43-3 ]
YieldReaction ConditionsOperation in experiment
89% Stage #1: 2-amino-5-formylbenzonitrile With hydrogenchloride; sulfuric acid; sodium nitrite In water at 0℃; for 0.75h; Stage #2: With hydrogen bromide; copper(ll) bromide In water at 0 - 20℃; for 2h;
64% Stage #1: 2-amino-5-formylbenzonitrile With hydrogenchloride; sulfuric acid; sodium nitrite In water at 0℃; for 0.5h; Stage #2: With hydrogen bromide; copper(ll) bromide In water at 0 - 20℃; for 2h; 1.2 2-Bromo-5-formylbenzonitrile To a round bottom flask containing 2-Amino-5-formylbenzonitrile (17.95 g, 126 mmol) at 0°C was added 6M HC1 (107 mL) and fuming H2SO4 (107 mL). After being allowed to cool, a solution of sodium nitrite (18.5 g, 268 mmol) in H20 (40 mL) was added dropwise before allowing the reaction to stir for 30 minutes. The reaction mixture was then added dropwise to a solution of copper(II) bromide (40.1 g, 179 mmol) in 48% HBr (107 mL) at 0°C. The reaction was then stirred at 0°C for 60 minutes before being allowed to warm to room temperature and being stirred for another hour. Upon completion, the reaction was poured into an ice/water mixture before the organic layer was extracted with DCM (3 x 150 mL). The organic layer was then dried with MgS04 and the excess solvent removed in vacuo. The crude material was purified by flash column chromatography (n-Pent:EtOAc 10: 1) to afford 2-Bromo-5-formylbenzonitrile as a pale yellow solid (16.8 g, 80.6 mmol, 64%). 3H NMR (400 MHz, CDCh) d = 10.00 (s, 1H), 8.14 (s, 1H), 7.95 (d, 8.4, 1H), 7.90 (d, / = 8.3 Hz, 1H); 13C NMR (101 MHz, CDCh) d = 188.9, 135.4, 135.1, 134.3, 133.7, 131.9, 117.2, 116.1; IR (v, cm4): 1702, 1562, 1174, 1008; HRMS (ESI) for C8H579BrNO [M+H]+ requires 209.9549 found 209.9551; Mp: 108 - H0°C.
  • 12
  • [ 61260-15-9 ]
  • [ 1228829-43-3 ]
  • [ 2377912-30-4 ]
  • [ 2377912-29-1 ]
YieldReaction ConditionsOperation in experiment
With triethylamine In tetrahydrofuran at 0 - 20℃; for 48h; 1.2 2-Bromo-5-((3-oxoisobenzofuran-l(3//)-ylidene)methyl)benzonitrile A solution of dimethyl-(3-oxo-l,3-dihydrobenzofuran-l-yl)phosphonate (5.00 g, 20.7 mmol) and 2-bromo-5-formylbenzonitrile (3.58 g, 17.2 mmol) in THF (100 mL) was prepared at room temperature. The solution was cooled to 0°C followed by the addition of Et3N (4.78 mL, 34.4 mmol). The reaction mixture was warmed to room temperature and was stirred for 48 h, followed by concentration in vacuo to produce a white solid. The solid was suspended in water, collected by vacuum filtration and washed with hexane (2 x 20 mL) and LbO (3 x 20 mL) affording 2-Bromo-5-((3-oxoisobenzofuran-l(li/)-ylidene)methyl)benzonitrile (5.14 g, 15.8 mmol, 92%) as a white solid in an mixture of e:z stereoisomers (10: 1) and a purity of 90%. NMR spectra showed a 10:1 mixture of E and Z isomers. 3H NMR (400 MHz, DMSO-de) d = 8.24 - 8.06 (m, 2H, 2H*), 8.01 - 7.90 (m, 3H, 3H*), 7.83 - 7.50 (m, 2H, 2H*), 7.00 (s, 1H*), 6.97 (s, 1H) (Where possible, shifts are assigned to each respective isomer); 13C NMR (100 MHz, DMSO-d6) d = 166.3, 146.6, 140.0, 135.9, 135.7, 135.4, 134.3, 134.1, 132.0, 131.6, 125.9, 123.9, 121.5, 117.5, 115.5, 103.9 (only those peaks corresponding to the major isomer are reported); IR (v, cm 1): 2980, 1771, 1472, 1394, 970, 760, 689; HRMS (ESI) for Ci6H979BrN02 [M+H]+ requires 325.9746 found 325.9745; Mp: 118 - l20°C.
44.928 % de With triethylamine In tetrahydrofuran at 0 - 20℃; for 28h; Overall yield = 89 percent; Overall yield = 3.685 g;
  • 13
  • [ 6165-68-0 ]
  • [ 1228829-43-3 ]
  • [ 2685786-39-2 ]
YieldReaction ConditionsOperation in experiment
With tetrakis-(triphenylphosphine)-palladium; potassium carbonate In (methylsulfinyl)methane at 120℃; for 12h; Inert atmosphere;
  • 14
  • [ 1228829-43-3 ]
  • [ 98-80-6 ]
  • [ 25331-69-5 ]
YieldReaction ConditionsOperation in experiment
With tetrakis-(triphenylphosphine)-palladium; potassium carbonate In (methylsulfinyl)methane at 120℃; for 10h; Inert atmosphere;
  • 15
  • [ 1228829-43-3 ]
  • [ 2685786-33-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: potassium carbonate; tetrakis-(triphenylphosphine)-palladium / (methylsulfinyl)methane / 12 h / 120 °C / Inert atmosphere 2: methanol / 0.5 h / 20 °C 3: sodium cyanotrihydridoborate / methanol / 6 h / 20 °C 4: sodium hydroxide / methanol; lithium hydroxide monohydrate / 2 h / 20 °C / pH 14
  • 16
  • [ 1228829-43-3 ]
  • [ 2685786-52-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: potassium carbonate; tetrakis-(triphenylphosphine)-palladium / (methylsulfinyl)methane / 12 h / 120 °C / Inert atmosphere 2: methanol / 0.5 h / 20 °C 3: sodium cyanotrihydridoborate / methanol / 6 h / 20 °C
  • 17
  • [ 1228829-43-3 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium carbonate; tetrakis-(triphenylphosphine)-palladium / (methylsulfinyl)methane / 10 h / 120 °C / Inert atmosphere 2: methanol / 0.5 h / 20 °C
  • 18
  • [ 1228829-43-3 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium carbonate; tetrakis-(triphenylphosphine)-palladium / (methylsulfinyl)methane / 12 h / 120 °C / Inert atmosphere 2: methanol / 0.5 h / 20 °C
  • 19
  • [ 1228829-43-3 ]
  • [ 411235-57-9 ]
  • [ 1610416-48-2 ]
YieldReaction ConditionsOperation in experiment
59.5 % With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate In 1,4-dioxane; water at 90℃; Inert atmosphere; 2-cyclopropyl-5-formylbenzonitrile 1.52 [00282] To a mixture of cyclopropylboron ic acid (122.69 mg, 1.43 mmol) and 2-bromo- 5-formylbenzonitrile (200 mg, 952.26 μmol) in 1,4-dioxane (1 mL) and water (0.1 mL) was added Pd(dppf)Cl2.CH2Cl2 (77.77 mg, 95.23 μmol) and potassium carbonate (263.22 mg, 1.90 mmol), sequentially at 25 °C under nitrogen protection. The mixture was heated to 90 °C and stirred for 12 h. The mixture was concentrated in vacuo and purified by prep-TLC (SiO2, PE: EA = 3:1) to afford compound 1.52 (100 mg, 566.61 μmol, 59.5% yield, 97% purity) as a white solid. LCMS (AM3): rt = 0.808 min, (172.2 [M+H]+), 97.81% purity. 1H NMR (400 MHz, CHCl3-d) δ: 9.96 (s, 1H), 8.09 (d, J = 1.6 Hz, 1H), 7.97 (dd, J = 1.6, 8.4 Hz, 1H), 7.06 (d, J = 8.4 Hz, 1H), 2.40 (m, 1H), 1.31 -1.30 (m, 2H), 0.95 0.93 (m, 2H) ppm.
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