4-Bromobenzyl Cyanide

CAT: 1596-AR-B07890-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-B07890-01Size:10 Units

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CAS Number

16532-79-9

Molecular Formula

C8H6BrN

Molecular Weight

196.05

API Name

Bromobenzene

Chemical Information

Benzeneacetonitrile, 4-bromo-

CAS Number	16532-79-9
PubChem CID	27914
IUPAC Name	2-(4-bromophenyl)acetonitrile
Molecular Formula	C8H6BrN
Molecular Weight	196.04
XLogP	2.5
Topological Polar Surface Area	23.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Heavy Atom Count	10
Formal Charge	0
Complexity	139

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

InChIKey

MFHFWRBXPQDZSA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 16532-79-9

CID: 27914

Formula: C8H6BrN

MW: 196.04

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	196.04
XLogP3	2.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	194.96836
Monoisotopic Mass	194.96836
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	139
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-B07889-01	4-Bromobenzyl bromide
AR-B06379-01	2,4,5-Trifluorobenzyl Cyanide
AR-M05389-01	Sodium Cyanide
AR-L06472-01	2,6-Dichlorobenzoyl Cyanide
AR-T02430-01	Tofacitinib Impurity (N-Des- (2-Cyanide-acetyl) - (3R,4S) )
AR-T02429-01	Tofacitinib Impurity (N-Des- (2-Cyanide-acetyl) - (3S,4R) )
AR-B02084-01	1,3’-Bis (7- (4-bromobenzoyl) indolin-2-one)
AR-D01197-01	4,4'- (4,4'-oxybis (4,1-phenylenesulfonyl) ) dianiline
AR-A05563-01	2,4,4,4-Tetrachlorobutanenitrile
AR-V06284-01	3- (Methyl-d3) -D-Valine-4,4,4,4',4',4'-d6 Hydrochloride