Alpha-Bromo-m-tolunitrile

CAT: 0926-FB147033-01Size: 0.1 KgDry Ice: NoHazardous: No

1 / 1

CAT#:0926-FB147033-01Size:0.1 Kg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

28188-41-2

MDL Number

MFCD00001809

Smiles

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

Molecular Formula

C8H6BrN

Molecular Weight

196.04 g/mol

Controlled

Chemical Information

Benzonitrile, 3-(bromomethyl)-

CAS Number	28188-41-2
PubChem CID	97249
IUPAC Name	3-(bromomethyl)benzonitrile
Molecular Formula	C8H6BrN
Molecular Weight	196.04
XLogP	2.3
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	147

SMILES

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

InChI

InChI=1S/C8H6BrN/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5H2

InChIKey

CVKOOKPNCVYHNY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 28188-41-2

CID: 97249

Formula: C8H6BrN

MW: 196.04

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	196.04
XLogP3	2.3
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	147
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
FT37845-01	P-Tolunitrile
FB64663-01	4-Bromo-m-xylene
FB29147-01	4-Bromo-alpha-methylbenzyl alcohol
BCA01264-01	2-Bromo-1- (m-tolyl) ethanone
PEA44655-01	(S) - (-) -2-Bromo-alpha-methylbenzyl alcohol
70R-10643	Integrin alpha M antibody
B-8925-01	6-Bromo-2-naphthyl-alpha-D-galactopyranoside
B-7230-01	5-Bromo-4-chloro-3-indoxyl-alpha-D-glucopyranoside
B-7141-01	5-Bromo-4-chloro-3-indoxyl-alpha-D-galactopyranoside
B-7135-01	5-Bromo-4-chloro-3-indoxyl-alpha-L-fucopyranoside