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144711

Sigma-Aldrich

2-(Bromomethyl)benzonitrile

≥97%

Synonym(s):

α-Bromo-o-tolunitrile, 2-Cyanobenzyl bromide

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About This Item

Linear Formula:
BrCH2C6H4CN
CAS Number:
22115-41-9
Molecular Weight:
196.04
Beilstein:
742605
MDL number:
MFCD00001794
UNSPSC Code:
12352100
PubChem Substance ID:
24848680
NACRES:
NA.22

Assay

≥97%

form

solid

mp

72-74 °C (lit.)

SMILES string

BrCc1ccccc1C#N

InChI

1S/C8H6BrN/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5H2

InChI key

QGXNHCXKWFNKCG-UHFFFAOYSA-N

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General description

2-(Bromomethyl)benzonitrile reacts with 2H-tetrazole in the presence of KOH to yield 4-[(2H-tetra-zol-2-yl)meth-yl]benzonitrile. It undergoes base-promoted condensation reaction with homophthalic anhydride to yield 6,11-dihydro-5H-indeno[1,2-c]isoquinolin-5-one.

Pictograms

Corrosion
GHS05

Signal Word

Danger

Hazard Statements

H314

Hazard Classifications

Skin Corr. 1B

Storage Class Code

8A - Combustible corrosive hazardous materials

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

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Prakash G Jagtap et al.
Organic letters, 7(9), 1753-1756 (2005-04-23)
[reaction: see text] The synthesis of 6,11-dihydro-5H-indeno[1,2-c]isoquinolin-5-ones from the base-promoted condensation reaction of homophthalic anhydride and 2-(bromomethyl)-benzonitrile and a convenient method for the synthesis of indolo[3,2-c]isoquinolinones are described.
Zheng Xing et al.
Acta crystallographica. Section E, Structure reports online, 64(Pt 2), o445-o445 (2008-01-01)
The title compound, C(9)H(7)N(5), was synthesized by reaction of 4-(bromomethyl)benzonitrile and 2H-tetrazole in the presence of KOH. The relative orientation of the planar tetra-zole ring and the methyl-benzonitrile moiety is (-)-anti-clinal. The crystal packing is dominated by van der Waals
William L Scott et al.
Journal of combinatorial chemistry, 11(1), 14-33 (2008-12-25)
Distributed Drug Discovery (D(3)) proposes solving large drug discovery problems by breaking them into smaller units for processing at multiple sites. A key component of the synthetic and computational stages of D(3) is the global rehearsal of prospective reagents and

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