2- (2-Bromoacetyl) Benzonitrile

CAT: 1596-AR-B06407-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-B06407-01Size:10 Units

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CAS Number

683274-86-4

Molecular Formula

C9H6BrNO

Molecular Weight

224.06

API Name

Benzene

Chemical Information

2-(2-Bromoacetyl)benzonitrile

CAS Number	683274-86-4
PubChem CID	21846591
IUPAC Name	2-(2-bromoacetyl)benzonitrile
Molecular Formula	C9H6BrNO
Molecular Weight	224.05
XLogP	2.1
Topological Polar Surface Area	40.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	218

SMILES

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

InChI

InChI=1S/C9H6BrNO/c10-5-9(12)8-4-2-1-3-7(8)6-11/h1-4H,5H2

InChIKey

WVWHVTKOWVMEIM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 683274-86-4

CID: 21846591

Formula: C9H6BrNO

MW: 224.05

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	224.05
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	222.96328
Monoisotopic Mass	222.96328
Topological Polar Surface Area	40.9 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	218
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
AR-B06789-01	2- (Chloromethyl) benzonitrile
AR-G01325-01	2- (Hydroxymethyl) benzonitrile
AR-B06406-01	4- (2,2-Dibromoacetyl) Benzonitrile
AR-I01968-01	4- (2- (dimethylamino) ethoxy) benzonitrile
AR-E01451-01	4-isothiocyanato-2- (trifluoromethyl) benzonitrile
AR-C01911-01	Cefotaxime Bromoacetyl Analog
AR-I02956-01	2-[4- (Azidomethyl) phenyl]benzonitrile
AR-B01354-01	2- (4-Bromo-3-formylphenoxy) -benzonitrile
AR-B01356-01	4- (4-Bromo-2-formylphenoxy) -benzonitrile
AR-B01357-01	4-[4-Bromo-2- (hydroxymethyl) phenoxy]-benzonitrile

Catalog	Name
OR370138-01	2- (2-Bromoacetyl) benzonitrile
TRC-B653270-500MG	2-(2-Bromoacetyl)benzonitrile
161022	4- (2-Bromoacetyl) benzonitrile
TRC-B679275-25G	4-(2-Bromoacetyl)benzonitrile
263163-01	3- (2-Bromoacetyl) benzonitrile
OR29653-01	4- (Bromoacetyl) benzonitrile
OR0311	3- (Bromoacetyl) benzonitrile
004600	4- (2-Bromoacetyl) benzonitrile-d4
MBS6025661-01	4-(2-Bromoacetyl)benzonitrile-d4
415180-01	2-Amino-5- (2-bromoacetyl) benzonitrile Hydrobromide