3-Bromophenylacetonitrile - CAS 31938-07-5

Name: 3-Bromophenylacetonitrile
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	2-(3-bromophenyl)acetonitrile
Description:	3-Bromophenylacetonitrile (CAS# 31938-07-5) is used in the preparation of diarylpyrimidines (DAPYs) as HIV-1 non-nucleoside reverse transcriptase inhibitors.
Molecular Weight:	196.04
Molecular Formula:	C8H6BrN
Canonical SMILES:	C1=CC(=CC(=C1)Br)CC#N
InChI:	InChI=1S/C8H6BrN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2
InChI Key:	UUZYFBXKWIQKTF-UHFFFAOYSA-N
Boiling Point:	114-115 °C (5 mmHg)
Melting Point:	26-29 °C
Purity:	95 %
Density:	1.487 g/cm³
Appearance:	White solid or colorless liquid.
Storage:	Store in a cool, dry place. Store in a tightly closed container.
MDL:	MFCD00001906
LogP:	2.51518

GHS Hazard Statement:	H302 (89.13%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, 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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Complexity:	147
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	194.96836
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	194.96836
Rotatable Bond Count:	1
Topological Polar Surface Area:	23.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6