2- (4-Bromophenyl) propanenitrile

CAT: 0926-SBA18606Size: 2.5 gDry Ice: NoHazardous: No

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CAT#:0926-SBA18606Size:2.5 g

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CAS Number

42186-06-1

MDL Number

MFCD11036513

Smiles

CC (C#N) C1=CC=C (C=C1) Br

Molecular Formula

C9H8BrN

Molecular Weight

210.07 g/mol

Controlled

Chemical Information

2-(4-Bromophenyl)propanenitrile

CAS Number	42186-06-1
PubChem CID	10750927
IUPAC Name	2-(4-bromophenyl)propanenitrile
Molecular Formula	C9H8BrN
Molecular Weight	210.07
XLogP	2.8
Topological Polar Surface Area	23.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Heavy Atom Count	11
Formal Charge	0
Complexity	162

SMILES

CC(C#N)C1=CC=C(C=C1)Br

InChI

InChI=1S/C9H8BrN/c1-7(6-11)8-2-4-9(10)5-3-8/h2-5,7H,1H3

InChIKey

FSSOXPFLDSMDKO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 42186-06-1

CID: 10750927

Formula: C9H8BrN

MW: 210.07

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	210.07
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	208.98401
Monoisotopic Mass	208.98401
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	162
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
LCA69807-01	3- (2-Bromophenyl) propanenitrile
RNA00906-01	2- (3-Bromophenyl) propanenitrile
LXA30583-01	2- (4-Bromophenyl) -3-oxo-3- (thiophen-2-yl) propanenitrile
LDA23914-01	2- (4-Bromophenyl) propanedinitrile
XZB47436-01	2- (4-Formylphenoxy) propanenitrile
BAC04234-01	2- (4-Aminobenzenesulfonyl) propanenitrile
CAA18488-01	2- (4-Chlorophenyl) propanenitrile
MTA63749-01	2- (4-Methanesulfonylphenyl) propanenitrile
ADA92045-01	2- (4-Methylphenyl) propanenitrile
WTB81582-01	2- (2,4-Difluorophenyl) propanenitrile

Catalog	Name
OR1052047-01	2- (4-Bromophenyl) propanenitrile
OR3087-01	3- (4-Bromophenyl) propanenitrile
sc-320402A	2- (2-Bromophenyl) propanenitrile
OR3086	3- (3-Bromophenyl) propanenitrile
OR1052352-01	3- (2-Bromophenyl) propanenitrile
OR1053021-01	(S) -3-Amino-3- (4-bromophenyl) propanenitrile hydrochloride
OR1052973-01	(R) -3-Amino-3- (4-bromophenyl) propanenitrile hydrochloride
sc-345927	3-[3- (4-bromophenyl) -4-formyl-1H-pyrazol-1-yl]propanenitrile
sc-345916A	3-[3- (3-bromophenyl) -4-formyl-1H-pyrazol-1-yl]propanenitrile
sc-345909	3-[3- (2-bromophenyl) -4-formyl-1H-pyrazol-1-yl]propanenitrile