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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

Quality Level

100

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)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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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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