ChemicalBook--->CAS DataBase List--->156001-53-5

156001-53-5

156001-53-5 Structure

156001-53-5 Structure
IdentificationBack Directory
[Name]

4-Bromo-2-cyanobenzyl bromide
[CAS]

156001-53-5
[Synonyms]

105250
4-Bromo-2-cyanobenzyl bromide
Benzonitrile, 5-bromo-2-(bromomethyl)-
5-bromo-2-(bromom5-bromo-2-(bromomethyl)benzonitrile ethyl)benzonitrile
[Molecular Formula]

C8H5Br2N
[MDL Number]

MFCD09261033
[MOL File]

156001-53-5.mol
[Molecular Weight]

274.94
Chemical PropertiesBack Directory
[Boiling point ]

307.2±27.0 °C(Predicted)
[density ]

1.92±0.1 g/cm3(Predicted)
[storage temp. ]

under inert gas (nitrogen or Argon) at 2-8°C
[Appearance]

white solid
[InChI]

InChI=1S/C8H5Br2N/c9-4-6-1-2-8(10)3-7(6)5-11/h1-3H,4H2
[InChIKey]

RPQAJIVYLBTILC-UHFFFAOYSA-N
[SMILES]

C(#N)C1=CC(Br)=CC=C1CBr
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)Corrosion (GHS05)
GHS07,GHS05
[Signal word ]

Danger
[Hazard statements ]

H314-H302
[Precautionary statements ]

P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P264-P270-P301+P312-P330-P501
[HS Code ]

2926907090
Hazard InformationBack Directory
[Synthesis]

5-Bromo-2-methylbenzonitrile

156001-51-3

4-Bromo-2-cyanobenzyl bromide

156001-53-5

General procedure for the synthesis of 5-bromo-2-(bromomethyl)benzonitrile from 5-bromo-2-methylbenzonitrile: 5-bromo-2-methylbenzonitrile (10.0 g, 51.01 mmol), N-bromosuccinimide (NBS, 9.99 g, 56.11 mmol) and benzoyl peroxide (BPO, 0.62 g, 2.6 mmol) were reacted in carbon tetrachloride ( CCl4, 100 mL) The mixture was stirred and reacted at 80 °C for 8 h under nitrogen (N2) atmosphere. After completion of the reaction, the mixture was filtered and the filtrate was concentrated to dryness under reduced pressure. The crude product was purified by silica gel column chromatography with the eluent being a mixed solvent of ethyl acetate/petroleum ether (gradient elution, 0-100%) to afford 5-bromo-2-(bromomethyl)benzonitrile (9.8 g, 70% yield) as a light yellow oil.1H NMR (400 MHz, CDCl3) δ 7.80 (d, J = 2.0 Hz, 1H), 7.72 (dd, J = 8.4, 2.0 Hz, 1H), 7.43 (d, J = 8.4 Hz, 1H), 4.58 (s, 2H).

[References]

[1] Organic Letters, 2003, vol. 5, # 7, p. 1131 - 1134
[2] Journal of Materials Chemistry, 2011, vol. 21, # 26, p. 9523 - 9531
[3] Patent: US2017/362228, 2017, A1. Location in patent: Paragraph 0464; 0465
[4] ACS Medicinal Chemistry Letters, 2018, vol. 9, # 2, p. 120 - 124
[5] Patent: US2016/376283, 2016, A1. Location in patent: Paragraph 0341; 0342
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