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144061

Sigma-Aldrich

4-(Bromomethyl)benzonitrile

99%

Synonym(s):

α-Bromo-p-tolunitrile, 4-Cyanobenzyl bromide

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About This Item

Linear Formula:
BrCH2C6H4CN
CAS Number:
17201-43-3
Molecular Weight:
196.04
Beilstein:
636717
EC Number:
241-246-0
MDL number:
MFCD00001829
UNSPSC Code:
12352100
PubChem Substance ID:
24848627
NACRES:
NA.22

Quality Level

200

Assay

99%

form

solid

mp

115-117 °C (lit.)

SMILES string

BrCc1ccc(cc1)C#N

InChI

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

InChI key

UMLFTCYAQPPZER-UHFFFAOYSA-N

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General description

4-(Bromomethyl)benzonitrile reacts with 2H-tetrazole in the presence of KOH to yield 4-[(2H-tetra-zol-2-yl)methyl]benzonitrile.

Application

4-(Bromomethyl)benzonitrile may be used in the synthesis of ligands containing a chelating pyrazolyl-pyridine group with a pendant aromatic nitrile.

Pictograms

Health hazardCorrosion
GHS08,GHS05

Signal Word

Danger

Hazard Statements

H314,H334

Hazard Classifications

Resp. Sens. 1 - 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

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

PDSCL

Deleterious substance

JAN Code

144061-500G:
144061-10KG:
144061-1G:4548173105352
144061-10G:4548173105345
144061-1KG:
144061-5KG:
144061-50G:4548173105369
144061-BULK:
144061-VAR:

Certificates of Analysis (COA)

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Hazel Fenton et al.
Dalton transactions (Cambridge, England : 2003), 39(16), 3805-3815 (2010-04-08)
Two ligands L(1) and L(2) have been prepared which contain a chelating pyrazolyl-pyridine group with a pendant aromatic nitrile (in L(1), a benzonitrile; in L(2), a naphthonitrile). These ligands react with Ag(I) salts to give a range of infinite coordination
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

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