CAS 2042-37-7 | Benzonitrile, 2-bromo- | CAS Number 2042-37-7

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2042-37-7 | Benzonitrile, 2-bromo-

CAS No: 2042-37-7 Catalog No: AG0029C7 MDL No:MFCD00001772

Product Description

Catalog Number:

AG0029C7

Chemical Name:

Benzonitrile, 2-bromo-

CAS Number:

2042-37-7

Molecular Formula:

C7H4BrN

Molecular Weight:

182.0174

MDL Number:

MFCD00001772

IUPAC Name:

2-bromobenzonitrile

InChI:

InChI=1S/C7H4BrN/c8-7-4-2-1-3-6(7)5-9/h1-4H

InChI Key:

AFMPMSCZPVNPEM-UHFFFAOYSA-N

SMILES:

N#Cc1ccccc1Br

EC Number:

218-045-1

NSC Number:

59730

Properties

Complexity:

135

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

180.953g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

182.02g/mol

Monoisotopic Mass:

180.953g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

23.8A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.1

Literature

Title	Journal
o-Chloro- and o-bromobenzonitrile: pseudosymmetry and pseudo-isostructural packing.	Acta crystallographica. Section C, Crystal structure communications 20070101
Bromine as the ortho-directing group in the aromatic metalation/silylation of substituted bromobenzenes.	The Journal of organic chemistry 20031128
Supramolecular assembly and solution properties of bis(bipyridyl)ruthenium(II) coordination complexes of aryl(2-pyridyl)methanones.	Inorganic chemistry 20030127