4-Bromo-3-methylbenzonitrile

CAT: 0127-OR6236-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR6236-01Size:5 g

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CAS Number

41963-20-6

Synonyms

2-Bromo-5-cyanotoluene, 4-Bromo-m-tolunitrile

MDL Number

MFCD00031538

Purity

=95%

Smiles

Cc1cc(ccc1Br)C#N

Chemical Information

4-Bromo-3-methylbenzonitrile

CAS Number	41963-20-6
PubChem CID	2737494
IUPAC Name	4-bromo-3-methylbenzonitrile
Molecular Formula	C8H6BrN
Molecular Weight	196.04
XLogP	3.3
Topological Polar Surface Area	23.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	10
Formal Charge	0
Complexity	158

SMILES

CC1=C(C=CC(=C1)C#N)Br

InChI

InChI=1S/C8H6BrN/c1-6-4-7(5-10)2-3-8(6)9/h2-4H,1H3

InChIKey

SKXUZFJOLNNWIG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 41963-20-6

CID: 2737494

Formula: C8H6BrN

MW: 196.04

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	196.04
XLogP3	3.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	194.96836
Monoisotopic Mass	194.96836
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	10
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
OR3157-01	3-Bromo-4-methylbenzonitrile
OR3057	4-Bromo-2-methylbenzonitrile
OR345343-01	2-Bromo-4-methylbenzonitrile
PC1013085-01	3-bromo-4-fluoro-5-methylbenzonitrile
OR1097462-01	2-Bromo-3-chloro-4-methylbenzonitrile
OR471057	3-Bromo-5-chloro-4-methylbenzonitrile
PC1013193-01	3-bromo-2-fluoro-4-methylbenzonitrile
OR1081643-01	4-bromo-2-chloro-3-methylbenzonitrile
OR1097359-01	3-Bromo-5-methoxy-4-methylbenzonitrile
PC48590-01	4-Bromo-2-fluoro-3-methylbenzonitrile

Catalog	Name
431018-01	4-Bromo-3-methylbenzonitrile
42872-74-2-01	3-Bromo-4-methylbenzonitrile
FB15215-01	4-Bromo-2-methylbenzonitrile
415926-01	2-Bromo-4-methylbenzonitrile
ZDC71612-01	4-Bromo-3-fluoro-2-methylbenzonitrile
424213-01	3-Bromo-2-methylbenzonitrile
sc-335736	3-Bromo-5-methylbenzonitrile
sc-229992	2-Bromo-3-methylbenzonitrile
JH919310	5-bromo-2,3-difluoro-4-methylbenzonitrile
sc-299414	4-Bromo-5-fluoro-2-methylbenzonitrile