3- (2-Bromophenyl) propanenitrile

CAT: 0926-LCA69807-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-LCA69807-01Size:100 mg

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CAS Number

61698-07-5

MDL Number

MFCD09836151

Smiles

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

Molecular Formula

C9H8BrN

Molecular Weight

210.07 g/mol

Controlled

Chemical Information

3-(2-Bromophenyl)propanenitrile

CAS Number	61698-07-5
PubChem CID	13308298
IUPAC Name	3-(2-bromophenyl)propanenitrile
Molecular Formula	C9H8BrN
Molecular Weight	210.07
XLogP	2.6
Topological Polar Surface Area	23.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Heavy Atom Count	11
Formal Charge	0
Complexity	158

SMILES

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

InChI

InChI=1S/C9H8BrN/c10-9-6-2-1-4-8(9)5-3-7-11/h1-2,4,6H,3,5H2

InChIKey

SZLHFTWIJCWDER-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 61698-07-5

CID: 13308298

Formula: C9H8BrN

MW: 210.07

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	210.07
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	208.98401
Monoisotopic Mass	208.98401
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	158
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
RNA00906-01	2- (3-Bromophenyl) propanenitrile
SBA18606	2- (4-Bromophenyl) propanenitrile
LXA30583-01	2- (4-Bromophenyl) -3-oxo-3- (thiophen-2-yl) propanenitrile
ABA31030-01	2- (3-Methoxyphenyl) propanenitrile
ICA93628-01	3- (2-Methylpropoxy) propanenitrile
FF80270-01	3- (2-Fluoroethoxy) Propanenitrile
VCA78642-01	3- (2-Methoxyphenoxy) propanenitrile
ABA26805-01	3- (2-Methylphenoxy) propanenitrile
EAA59477-01	3- (2-Oxocyclopentyl) propanenitrile
KBA63350-01	3- (2-Methoxyethoxy) propanenitrile

Catalog	Name
sc-320402A	2- (2-Bromophenyl) propanenitrile
OR1052047-01	2- (4-Bromophenyl) propanenitrile
OR1052352-01	3- (2-Bromophenyl) propanenitrile
OR3086	3- (3-Bromophenyl) propanenitrile
OR3087-01	3- (4-Bromophenyl) propanenitrile
OR1053021-01	(S) -3-Amino-3- (4-bromophenyl) propanenitrile hydrochloride
OR1052973-01	(R) -3-Amino-3- (4-bromophenyl) propanenitrile hydrochloride
OR470798	2- (Phenylamino) propanenitrile
sc-345909	3-[3- (2-bromophenyl) -4-formyl-1H-pyrazol-1-yl]propanenitrile
OR950184	2- (2-Methylphenyl) propanenitrile