3- (3-Bromophenyl) propionitrile

CAT: 0926-BQA64663Size: 5 gDry Ice: NoHazardous: No

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CAT#:0926-BQA64663Size:5 g

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CAS Number

376646-63-8

MDL Number

MFCD01310794

Smiles

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

Molecular Formula

C9H8BrN

Molecular Weight

210.07 g/mol

Controlled

Chemical Information

3-(3-Bromophenyl)propanenitrile

CAS Number	376646-63-8
PubChem CID	2735610
IUPAC Name	3-(3-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(=CC(=C1)Br)CCC#N

InChI

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

InChIKey

DCQWMXLVAOMQAN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 376646-63-8

CID: 2735610

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
FM25902	3- (Methylnitrosamino) propionitrile
ICA19647	3- (3-Cyclopropylamino) propionitrile
WAA64047-01	3- (3-Chlorophenyl) propionitrile
FC51978	3-Cyclopropyl-3-oxo-propionitrile
FC51977-01	3-Cyclopentyl-3-oxo-propionitrile
FH24473-01	3- (4-Hydroxyphenyl) propionitrile
SBA84131	3,32-Dithiobis (propionitrile)
WAA53953	3- (tert-Butylamino) propionitrile
ZRB13186-01	3- (3-Bromophenyl) aniline
QZA53455-01	3- (3-Bromophenyl) propanamide

Catalog	Name
sc-280322A	3- (3-Bromophenyl) propionitrile
sc-260439	3- (4-Bromophenyl) propionitrile
TRC-D494718-50MG	3-(Dodecylamino)propionitrile
423197-01	3- (Dimethylamino) propionitrile
MBS6018771-01	3-(Methylnitrosamino)propionitrile
sc-283589	3- (Hexylamino) propionitrile
sc-276277	3-Isobutylamino-propionitrile
sc-283581A	3- (Cyclopentylamino) propionitrile
sc-283598	3- (Propylamino) propionitrile
sc-231380	3- (Methylamino) propionitrile