4-Bromophenylacetonitrile - CAS 16532-79-9

Name: 4-Bromophenylacetonitrile
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB012182
Product Name:	4-Bromophenylacetonitrile
CAS:	16532-79-9
Synonyms:	Benzeneacetonitrile, 4-bromo-; 4-Bromobenzeneacetonitrile; Acetonitrile, (p-bromophenyl)-; (4-Bromophenyl)acetonitrile; (p-Bromophenyl)acetonitrile; 1-Bromo-4-cyanomethylbenzene; 4-(Cyanomethyl)-1-bromobenzene; 4-(Cyanomethyl)bromobenzene; 4-Bromobenzyl cyanide; 4-Bromobenzyl nitrile; NSC 84174; p-Bromobenzyl cyanide

Technical Data

IUPAC Name:	2-(4-bromophenyl)acetonitrile
Description:	A chemical model used for the study and analysis of human buccal absorption of pharmaceuticals.A fundamental starting material for organic compound synthesis.
Molecular Weight:	196.04
Molecular Formula:	C8H6BrN
Canonical SMILES:	C1=CC(=CC=C1CC#N)Br
InChI:	InChI=1S/C8H6BrN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2
InChI Key:	MFHFWRBXPQDZSA-UHFFFAOYSA-N
Boiling Point:	142°C at 5 Torr
Melting Point:	50°C
Purity:	≥95%
Density:	1.487±0.06 g/cm3
Solubility:	Soluble in Chloroform (Sparingly), Ethyl Acetate (Sparingly)
Appearance:	Off-white Solid
Storage:	Store at -20°C
MDL:	MFCD00001916
LogP:	2.51518

GHS Hazard Statement:	H301 (79.31%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, 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:	Danger

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Complexity:	139
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:	2.5