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[ CAS No. 821-06-7 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 821-06-7
Chemical Structure| 821-06-7
Structure of 821-06-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 821-06-7 ]

CAS No. :821-06-7 MDL No. :MFCD00000249
Formula : C4H6Br2 Boiling Point : -
Linear Structure Formula :- InChI Key :RMXLHIUHKIVPAB-OWOJBTEDSA-N
M.W : 213.90 Pubchem ID :641245
Synonyms :

Calculated chemistry of [ 821-06-7 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.61
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.22
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 2.33
Log Po/w (MLOGP) : 2.81
Log Po/w (SILICOS-IT) : 2.11
Consensus Log Po/w : 2.31

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.33
Solubility : 0.996 mg/ml ; 0.00466 mol/l
Class : Soluble
Log S (Ali) : -1.69
Solubility : 4.38 mg/ml ; 0.0205 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.49
Solubility : 0.691 mg/ml ; 0.00323 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.23

Safety of [ 821-06-7 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P260-P264-P270-P280-P301+P310-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501 UN#:2923
Hazard Statements:H301-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 821-06-7 ]

* 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.

  • Upstream synthesis route of [ 821-06-7 ]
  • Downstream synthetic route of [ 821-06-7 ]

[ 821-06-7 ] Synthesis Path-Upstream   1~23

  • 1
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  • [ 821-06-7 ]
YieldReaction ConditionsOperation in experiment
58% With bromine In tetrachloromethane at -78 - 20℃; for 16 h; EXAMPLE 1
(E)-1,4-dibromo-2-butene (A)
1,3-Butadiene (60 mL, 0.70 mol) was received in a 500 mL round-bottomed flask which was placed into a -78° C. bath. CCl4 (100 mL), which was already cooled to -20° C., was slowly added to the above flask while maintaining the temperature of the mixture below -20° C.
Bromine was then added to the above solution drop wise for 2 h at -20° C.
The reaction mixture was stirred vigorously at room temperature for 14 h, and most of the solvent was removed under reduced pressure.
The crude product was recrystallized from cold hexanes to give white crystalline 1,4-dibromide (A) (62.4 g, 0.29 mmol) in 58percent yield.
Rf=0.74 (hexanes:EtOAc=4:1).
1H NMR (300.40 MHz, CDCl3) δ 3.89-4.02 (m, 4H), 5.90-6.05 (m, 2H) ppm.
58% With bromine In tetrachloromethane at -78 - 20℃; for 16 h; 1,3-Butadiene (60 mL, 0.70 mol) was received in a 500 mL round-bottomed flask which was placed into a -78 0C bath. CCl (100 mL), which was already cooled to -204°C, was slowly added to the above flask while maintaining the temperature of the mixture below -20 0C. Bromine was then added to the above solution drop wise for 2 h at -20 0C. The reaction mixture was stirred vigorously at room temperature for 14 h, EPO <DP n="11"/>and most of the solvent was removed under reduced pressure. The crude product was recrystallized from cold hexanes to give white crystalline 1,4-dibromide (A) (62.4 g, 0.29 mmol) in 58percent yield.[55] R = 0.74 (hexanes:EtOAc = 4: 1).[56] 1U NMR (300.40 MHz, CDCl ) δ 3.89-4.02 (m, 4H), 5.90-6.05 (m, 2H) ppm.
Reference: [1] Journal of the American Chemical Society, 2014, vol. 136, # 43, p. 15403 - 15413
[2] Patent: US2008/262271, 2008, A1, . Location in patent: Page/Page column 6
[3] Patent: WO2006/38764, 2006, A1, . Location in patent: Page/Page column 9-10
[4] Chemische Berichte, 1938, vol. 71, p. 1679[5] Angewandte Chemie, 1938, vol. 51, p. 919
[6] Journal of the American Chemical Society, 1946, vol. 68, p. 2557
[7] Journal of the American Chemical Society, 1939, vol. 61, p. 251
[8] Journal of the American Chemical Society, 1959, vol. 81, p. 5943,5945
[9] Patent: US2483049, 1947, ,
[10] Journal of the American Chemical Society, 1968, vol. 90, # 18, p. 4940 - 4945
[11] Journal of Organic Chemistry, 1971, vol. 36, # 22, p. 3324 - 3330
  • 2
  • [ 344397-18-8 ]
  • [ 821-06-7 ]
Reference: [1] Patent: US4626544, 1986, A,
  • 3
  • [ 106-95-6 ]
  • [ 18866-73-4 ]
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  • [ 74-85-1 ]
Reference: [1] Organic Process Research and Development, 2014, vol. 18, # 11, p. 1509 - 1515
  • 4
  • [ 78-76-2 ]
  • [ 4784-77-4 ]
  • [ 5408-86-6 ]
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  • [ 50341-35-0 ]
Reference: [1] Canadian Journal of Chemistry, 1984, vol. 62, p. 2310 - 2316
[2] Canadian Journal of Chemistry, 1984, vol. 62, p. 2310 - 2316
  • 5
  • [ 78-76-2 ]
  • [ 4784-77-4 ]
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  • [ 50341-35-0 ]
  • [ 107-80-2 ]
Reference: [1] Canadian Journal of Chemistry, 1984, vol. 62, p. 2310 - 2316
  • 6
  • [ 78-76-2 ]
  • [ 5408-86-6 ]
  • [ 821-06-7 ]
  • [ 50341-35-0 ]
  • [ 632-05-3 ]
Reference: [1] Canadian Journal of Chemistry, 1984, vol. 62, p. 2310 - 2316
  • 7
  • [ 78-76-2 ]
  • [ 5408-86-6 ]
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  • [ 50341-35-0 ]
  • [ 1529-68-6 ]
Reference: [1] Canadian Journal of Chemistry, 1984, vol. 62, p. 2310 - 2316
  • 8
  • [ 6081-86-3 ]
  • [ 106-99-0 ]
  • [ 821-06-7 ]
  • [ 10463-48-6 ]
  • [ 76665-61-7 ]
Reference: [1] Journal of Organic Chemistry, 1981, vol. 46, # 11, p. 2315 - 2323
  • 9
  • [ 10463-48-6 ]
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Reference: [1] Journal of the American Chemical Society, 1950, vol. 72, p. 1648
  • 10
  • [ 821-11-4 ]
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Reference: [1] Tetrahedron, 1998, vol. 54, # 49, p. 14885 - 14904
  • 11
  • [ 106-99-0 ]
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  • [ 10463-48-6 ]
Reference: [1] Journal of Organic Chemistry, 1981, vol. 46, # 11, p. 2315 - 2323
[2] Journal of the American Chemical Society, 1959, vol. 81, p. 5943,5945
  • 12
  • [ 821-11-4 ]
  • [ 18866-73-4 ]
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Reference: [1] Journal of the Chemical Society [Section] C: Organic, 1969, p. 227 - 230
  • 13
  • [ 106-99-0 ]
  • [ 6974-12-5 ]
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Reference: [1] Justus Liebigs Annalen der Chemie, 1899, vol. 308, p. 339
[2] Bulletin de la Societe Chimique de France, 1893, vol. &lt;3&gt;9, p. 218;[3] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1893, vol. 117, p. 553
[4] Justus Liebigs Annalen der Chemie, 1899, vol. 308, p. 339
[5] Bulletin de la Societe Chimique de France, 1893, vol. &lt;3&gt;9, p. 218;[6] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1893, vol. 117, p. 553
  • 14
  • [ 110-86-1 ]
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  • [ 10463-48-6 ]
  • [ 76665-61-7 ]
Reference: [1] Journal of Organic Chemistry, 1981, vol. 46, # 11, p. 2315 - 2323
  • 15
  • [ 124-18-5 ]
  • [ 10463-48-6 ]
  • [ 821-06-7 ]
Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 5943,5945
[2] Journal of the American Chemical Society, 1959, vol. 81, p. 5943,5945
  • 16
  • [ 67-66-3 ]
  • [ 7726-95-6 ]
  • [ 106-99-0 ]
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Reference: [1] Chemische Berichte, 1938, vol. 71, p. 1679[2] Angewandte Chemie, 1938, vol. 51, p. 919
[3] Journal of the American Chemical Society, 1946, vol. 68, p. 2557
  • 17
  • [ 7726-95-6 ]
  • [ 106-99-0 ]
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Reference: [1] Journal of the American Chemical Society, 1933, vol. 55, p. 1297
  • 18
  • [ 75-15-0 ]
  • [ 7726-95-6 ]
  • [ 106-99-0 ]
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  • [ 10463-48-6 ]
Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 5943,5945
  • 19
  • [ 56-23-5 ]
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Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 5943,5945
  • 20
  • [ 110-54-3 ]
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Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 5943,5945
  • 21
  • [ 67-66-3 ]
  • [ 7726-95-6 ]
  • [ 106-99-0 ]
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  • [ 10463-48-6 ]
Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 5943,5945
  • 22
  • [ 79-01-6 ]
  • [ 7726-95-6 ]
  • [ 106-99-0 ]
  • [ 821-06-7 ]
  • [ 10463-48-6 ]
Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 5943,5945
  • 23
  • [ 18866-73-4 ]
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Reference: [1] Annales de Chimie (Cachan, France), 1948, vol. &lt;12&gt;3, p. 674[2] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1946, vol. 223, p. 908
[3] Annales de Chimie (Cachan, France), 1948, vol. &lt;12&gt;3, p. 674[4] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1946, vol. 223, p. 908
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