2-Amino-3-bromobenzonitrile - CAS 114344-60-4

Catalog:	BB003386
Product Name:	2-Amino-3-bromobenzonitrile
CAS:	114344-60-4
Synonyms:	2-amino-3-bromobenzonitrile; 2-amino-3-bromobenzonitrile

Technical Data

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Computed Properties

IUPAC Name:	2-amino-3-bromobenzonitrile
Description:	2-Amino-3-bromobenzonitrile (CAS# 114344-60-4) is a useful research chemical.
Molecular Weight:	197.03
Molecular Formula:	C7H5BrN2
Canonical SMILES:	C1=CC(=C(C(=C1)Br)N)C#N
InChI:	InChI=1S/C7H5BrN2/c8-6-3-1-2-5(4-9)7(6)10/h1-3H,10H2
InChI Key:	RTIWACSVMFUEBF-UHFFFAOYSA-N
Boiling Point:	289.5 °C at 760 mmHg
Density:	1.68 g/cm³
Appearance:	Solid
Storage:	Keep in dark place, Inert atmosphere, 2-8 °C
MDL:	MFCD05670539
LogP:	2.48418

Publication Number	Title	Priority Date
WO-2021174163-A1	Fused bicyclic compounds useful for modulating nucleic acid splicing	20200228
CN-113248521-A	K-RAS G12C inhibitor and preparation method and application thereof	20200211
WO-2021028382-A1	[1,2,4]triazolo[1,5-c]quinazolin-5-amines	20190812
CN-109232366-B	Preparation method and application of 2-acyl-3-aminoindole compound	20180929
WO-2020048595-A1	Novel cyclic amidine compounds for the treatment of autoimmune disease	20180906

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	160
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	195.96361
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	195.96361
Rotatable Bond Count:	0
Topological Polar Surface Area:	49.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2