630-580-1088 sales@ambeed.com
Structure Search

List Search MOL Search Structure Search

Chemistry
Boronic acids/esters >>1,3,2-DioxaborinaneAliphatic BoronsAromatic BoronsBCATBoric AcidsMIDA BoronatesOther BoronatesOther BoronsOxaborolesCatalysis Chemistry >>Achiral Crown LigandsC-H ActivationCarbon-Donor LigandsChiral Carbon LigandsChiral Crown LigandsChiral Olefin LigandsCross-CouplingCross-Coupling Using Transition Metal CatalystsDACH or Trost LigandsChemical Biology >>Conjugation Chemistry
GlycoscienceLinkers and CrosslinkersNucleic Acid ChemistryPEGylationPeptide ChemistryPhotolabile Protecting GroupHeterocyclic Building Blocks >>AcridinesAliphatic HeterocyclesAromatic HeterocyclesAzetidinesBenzimidazolesBenzisoxazolesBenzodioxansBenzofuransBenzothiazolesInorganic reagents >>Inorganic ReagentOrganic Building Blocks >>Acid AnhydridesAcyl ChloridesAlcohols
AldehydesAliphatic Chain HydrocarbonsAliphatic Cyclic HydrocarbonsAlkenesAlkylsAlkynesOrganometallic Reagents >>Grignard ReagentsOrganoarsenicOrganobismuthOrganoboronOrganogermaniumOrganolithiumOrganomercuryOrganosiliconOrganotinSpecialty Synthesis >>Enzyme-Mediated SynthesisFluorous SynthesisIonic LiquidsSolid Supported SynthesisStains and Dyes >>
Acid DyesAzoic DyesBasic DyesDirect DyesDisperse DyesDye IntermediatesMordant DyesOil DyesOther Stains and DyesSynthetic Reagents >>Acids and BasesC-C Bond FormationC-X Bond Formation (Halogen)C-X Bond Formation (Non-Halogen)Chelation and Complexation CompoundsCondensation AgentsCouplingDehydrating ReagentsFluorination Reagent
Pharmaceutical Intermediates
Analgesics >>BenzhydrocodoneBicifadineCapsaicinCelecoxibDebio-0827DexamethasoneElagolix SodiumEsketamine HydrochlorideIbuprofen SodiumAnesthetics >>CiprofolEsketamine HydrochlorideFospropofol Fospropofol DisodiumLevobupivacaine RemimazolamRemimazolam BesilateRemimazolam BesylateRopivacaineAnti-Addiction Agents >>Kakonein
Lofexidine HydrochlorideVarenicline Anti-inflammatory Agents >>ApremilastAsunaprevirATB-346 RelatedBalsalazide BaricitinibBencycloquidium BromideBudesonideCefiderocol Sulfate TosylateCeftaroline Fosamil AcetateAntibacterials >>AFN-1252 RelatedAlatrofloxacin Bedaquiline FumarateBesifloxacin BrilacidinCaspofungin AcetateCefiderocol Sulfate TosylateCefilavancinCeftaroline Fosamil
Anticonvulsants >>BrivaracetamCannabidiolEscitalopram OxalateEslicarbazepine Acetate RelatedFosphenytoinGabapentin EnacarbilJNJ-10234094LacosamideLevetiracetam RelatedAntidementia Agents >>Azeliragon RelatedDavunetideDonepezil HydrochlorideDonepezil RelatedEnsaculinFlorbetaben Flortaucipir F 18Flutemetamol IdalopirdineAntidepressants >>4-Chlorokynurenine
AgomelatineAgomelatine RelatedAllopregnanolone RelatedAmibegronAmitifadineAripiprazole RelatedBasimglurantBefloxatoneAntiemetics >>AprepitantAprepitant RelatedDolasetron RelatedDolasetron Mesylate HydrateFosaprepitant DimeglumineFosaprepitant RelatedOlanzapinePalonosetron RelatedPalonosetron HydrochlorideAntifungals >>Anidulafungin RelatedCabotegravirMore >>
Inhibitors/Agonists
ADC >>ADC AntibodyADC LinkerADC Linker with PayloadADC ToxinAntibody-Drug Conjugates (ADCs)Drug-Linker Conjugates for ADCAngiogenesis >>ALKBcr-AblBTKEGFRFAKFGFRFLT3HER2HIFAnti-infection >>3CLproAntibacterialAntibioticAntifungal
AntiparasiticAntiprotozoalAntiviralArenavirusBVDVApoptosis >>Apoptosis InducerBcl-2Bcl-6BRKc-Mycc-RETC/EBPCARDCaspaseAutophagy >>Atg4ATG4BATTECsAUTACsAutophagyBeclin1
FKBPLC3LRRK2Biochemical Reagent >>Cell Cycle >>AntifolateAPCAurora KinaseBUBCasein KinaseCdc25CDKChkCRISPR/Cas9Cytoskeleton >>ActinArp2/3 ComplexCYTHCytoplasmic DyneinDynaminFAKMore >>
Material Science
Aggregation-Induced Emission >>Other AIE BlocksTetraphenylethylene SeriesCOFs Linkers >>Aldehyde COFs LinkersAlkynyl COFs LinkersAmine COFs LinkersBoric COFs LinkersCyano COFs LinkersMultifunctional COFs linkersOther COFs linkersTriptycene SeriesElectronic Materials >>Battery MaterialsDye-Sensitized Solar Cell (DSSC) MaterialsElectronic MaterialLiquid Crystal (LC) MaterialsMolecular ConductorsOrganic Light-Emitting Diode (OLED) MaterialsOrganic Solar Cell (OPV) MaterialsOrganic Transistor (OFET) MaterialsPerovskite Solar Cell (PSC) MaterialsMagnetic Materials >>Magnetic Ionic LiquidsMagnetic MaterialMagnetic Metal Complexes
Organic Radicals Material Chemical Compounds >>Ligands for Functional Metal ComplexesLiquid Crystal (LC) Building BlocksPhthalocyanine Building BlocksPolymer and Macromolecule Semiconductor Building BlocksSmall Molecule Semiconductor Building BlocksSolubility Enhancing Reagents Supramolecular Host Materials MOF Ligands >>Carboxylic Acid MOF LigandsCarboxylic Acid Nitrogen-Containing Mixed MOF LigandsNitrogen-Containing MOF LigandsOther MOF LigandsNanomaterials >>Carbon NanomaterialsCeramic MembranesDendrimersGold NanoparticlesIron Oxide NanoparticlesMaterials by ApplicationMesoporous MaterialsMetals and Metal AlloysNano Minerals: NanoclaysOLED Materials >>Dopant
HostHTMOLED IntermediatesOther OLED related materialsOptical Materials >>Coumarin DyesCyanine and Squarylium DyesDCM DyesDipyrromethene DyesFluorescence MaterialsFluorescent ProbesHeat and Pressure Sensitive DyesNear-Infrared (NIR) DyesOrganic Non-Linear Optical (NLO) MaterialsOrganic Pigments >>Organic PigmentOther Materials >>Material OtherPolymer Science >>MonomersPolymer AdditivesPolymerization ReagentsPolymersResins
Contact Us
Home Cart Sign in  
Chemistry
Organic Building Blocks
Aryls
isopropylphenoxy
5-Chloro-2-formylbenzonitrile
Chemistry
Organic Building Blocks
Aryls
Chlorides Nitriles Aldehydes Benzene Compounds
isopropylphenoxy
3-chlorobenzonitrile formylbenzonitrile

[ CAS No. 77532-88-8 ] 5-Chloro-2-formylbenzonitrile

Cat. No.: A128816
Chemical Structure| 77532-88-8
Chemical Structure| 77532-88-8
 Structure of 77532-88-8 * Storage: Inert atmosphere,2-8°C
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
98% 250mg $34.00 Inquiry Inquiry
98% 1g $66.00 Inquiry Inquiry
98% 5g $264.00 Inquiry Inquiry
98% 10g $527.00 Inquiry Inquiry

Search after Editing

* Storage: Inert atmosphere,2-8°C

For Research Only 120K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 77532-88-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 77532-88-8 ]

Specification
Alternatived Products of [ 77532-88-8 ]
Product Citations

Product Details of [ 77532-88-8 ]

CAS No. :77532-88-8 MDL No. :MFCD10699538
Formula : C8H4ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :PAYXNEOSNJICEG-UHFFFAOYSA-N
M.W : 165.58 Pubchem ID :20296649
Synonyms :

Calculated chemistry of [ 77532-88-8 ]      Expand+

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 : 41.55
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) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : 1.73
Log Po/w (WLOGP) : 2.02
Log Po/w (MLOGP) : 1.35
Log Po/w (SILICOS-IT) : 2.59
Consensus Log Po/w : 1.83

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.29
Solubility : 0.841 mg/ml ; 0.00508 mol/l
Class : Soluble
Log S (Ali) : -2.2
Solubility : 1.03 mg/ml ; 0.00624 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.04
Solubility : 0.151 mg/ml ; 0.000912 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 77532-88-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Tags: 77532-88-8 synthesis path| 77532-88-8 SDS| 77532-88-8 COA| 77532-88-8 purity| 77532-88-8 application| 77532-88-8 NMR| 77532-88-8 COA| 77532-88-8 structure

Recommend Products
Same Skeleton Products
Related Products
Isomers
Categories
Chemistry
Organic Building Blocks
Aryls
formylbenzonitrile
Chemistry
Organic Building Blocks
Benzene Compounds
isopropylphenoxy
Chemistry
Organic Building Blocks
Chlorides
3-chlorobenzonitrile
Chemistry
Organic Building Blocks
Nitriles
3-chlorobenzonitrile
Chemistry
Organic Building Blocks
Aldehydes

Technical Information

• Alkyl Halide Occurrence • Barbier Coupling Reaction • Baylis-Hillman Reaction • Benzylic Oxidation • Birch Reduction • Blaise Reaction • Blanc Chloromethylation • Bucherer-Bergs Reaction • Catalytic Hydrogenation • Clemmensen Reduction • Complex Metal Hydride Reductions • Corey-Chaykovsky Reaction • Corey-Fuchs Reaction • Fischer Indole Synthesis • Friedel-Crafts Reaction • General Reactivity • Grignard Reaction • Hantzsch Dihydropyridine Synthesis • Henry Nitroaldol Reaction • Hiyama Cross-Coupling Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Hydrogenolysis of Benzyl Ether • Julia-Kocienski Olefination • Kinetics of Alkyl Halides • Knoevenagel Condensation • Kumada Cross-Coupling Reaction • Leuckart-Wallach Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Mukaiyama Aldol Reaction • Nozaki-Hiyama-Kishi Reaction • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Amines • Prins Reaction • Reactions of Aldehydes and Ketones • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reformatsky Reaction • Ritter Reaction • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Stetter Reaction • Stille Coupling • Stobbe Condensation • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Tebbe Olefination • Thorpe-Ziegler Reaction • Ugi Reaction • Vilsmeier-Haack Reaction • Wittig Reaction • Wolff-Kishner Reduction
Historical Records

Related Functional Groups of
[ 77532-88-8 ]

Aryls

Chemical Structure| 105191-41-1

[ 105191-41-1 ]

4-Chloro-3-formylbenzonitrile

Similarity: 0.93

Chemical Structure| 58588-64-0

[ 58588-64-0 ]

3-Chloro-4-formylbenzonitrile

Similarity: 0.91

Chemical Structure| 1256561-76-8

[ 1256561-76-8 ]

3-Chloro-2-formylbenzonitrile

Similarity: 0.89

Chemical Structure| 1261759-41-4

[ 1261759-41-4 ]

2-Chloro-5-formylbenzonitrile

Similarity: 0.89

Chemical Structure| 77532-86-6

[ 77532-86-6 ]

2-Chloro-6-formylbenzonitrile

Similarity: 0.89

Chlorides

Chemical Structure| 105191-41-1

[ 105191-41-1 ]

4-Chloro-3-formylbenzonitrile

Similarity: 0.93

Chemical Structure| 58588-64-0

[ 58588-64-0 ]

3-Chloro-4-formylbenzonitrile

Similarity: 0.91

Chemical Structure| 1256561-76-8

[ 1256561-76-8 ]

3-Chloro-2-formylbenzonitrile

Similarity: 0.89

Chemical Structure| 1261759-41-4

[ 1261759-41-4 ]

2-Chloro-5-formylbenzonitrile

Similarity: 0.89

Chemical Structure| 77532-86-6

[ 77532-86-6 ]

2-Chloro-6-formylbenzonitrile

Similarity: 0.89

Aldehydes

Chemical Structure| 105191-41-1

[ 105191-41-1 ]

4-Chloro-3-formylbenzonitrile

Similarity: 0.93

Chemical Structure| 58588-64-0

[ 58588-64-0 ]

3-Chloro-4-formylbenzonitrile

Similarity: 0.91

Chemical Structure| 1256561-76-8

[ 1256561-76-8 ]

3-Chloro-2-formylbenzonitrile

Similarity: 0.89

Chemical Structure| 1261759-41-4

[ 1261759-41-4 ]

2-Chloro-5-formylbenzonitrile

Similarity: 0.89

Chemical Structure| 77532-86-6

[ 77532-86-6 ]

2-Chloro-6-formylbenzonitrile

Similarity: 0.89

Nitriles

Chemical Structure| 105191-41-1

[ 105191-41-1 ]

4-Chloro-3-formylbenzonitrile

Similarity: 0.93

Chemical Structure| 58588-64-0

[ 58588-64-0 ]

3-Chloro-4-formylbenzonitrile

Similarity: 0.91

Chemical Structure| 1256561-76-8

[ 1256561-76-8 ]

3-Chloro-2-formylbenzonitrile

Similarity: 0.89

Chemical Structure| 1261759-41-4

[ 1261759-41-4 ]

2-Chloro-5-formylbenzonitrile

Similarity: 0.89

Chemical Structure| 77532-86-6

[ 77532-86-6 ]

2-Chloro-6-formylbenzonitrile

Similarity: 0.89

; ;