2-Bromobenzonitrile - CAS 2042-37-7

Name: 2-Bromobenzonitrile
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	2-bromobenzonitrile
Description:	2-Bromobenzonitrile (CAS# 2042-37-7) is also used as a starting material to synthesize novel benzothiophene derivatives that were found to exhibit antibacterial and antifungal activity. It is commonly employed in reactions that require an electron-rich species to carry out nucleophilic substitution (or addition) reactions.
Molecular Weight:	182.02
Molecular Formula:	C7H4BrN
Canonical SMILES:	C1=CC=C(C(=C1)C#N)Br
InChI:	InChI=1S/C7H4BrN/c8-7-4-2-1-3-6(7)5-9/h1-4H
InChI Key:	AFMPMSCZPVNPEM-UHFFFAOYSA-N
Boiling Point:	251-253 °C
Melting Point:	52-56 °C
Purity:	98 %
Density:	1.496 g/cm³
Appearance:	White to light yellow crystal powder
Storage:	Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
MDL:	MFCD00001772
LogP:	2.32078

GHS Hazard Statement:	H302 (91.84%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P273, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

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WO-2021126728-A1	Prmt5 inhibitors	20191217
WO-2021102896-A1	Organic compounds	20191129
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WO-2021086077-A1	Isoquinolinone derivative, preparation method therefor, and pharmaceutical composition, comprising same as active ingredient, for prevention or treatment of poly(adp-ribose)polymerase-1 (parp-1)-associated disease	20191030
WO-2021068950-A1	Amide compound and medical use thereof as sting inhibitor	20191012

PMID	Publication Date	Title	Journal
17206045	20070101	o-Chloro- and o-bromobenzonitrile: pseudosymmetry and pseudo-isostructural packing	Acta crystallographica. Section C, Crystal structure communications
14629161	20031128	Bromine as the ortho-directing group in the aromatic metalation/silylation of substituted bromobenzenes	The Journal of organic chemistry
12693230	20030127	Supramolecular assembly and solution properties of bis(bipyridyl)ruthenium(II) coordination complexes of aryl(2-pyridyl)methanones	Inorganic chemistry

Complexity:	135
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	180.95271
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	180.95271
Rotatable Bond Count:	0
Topological Polar Surface Area:	23.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1