2-Bromo-4-cyanoacetophenone

CAT: 0127-OR345590Size: 1 EachDry Ice: NoHazardous: No

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CAT#:0127-OR345590Size:1 Each

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CAS Number

1260761-83-8

MDL Number

MFCD07781024

Purity

=95%

Smiles

CC(=O)c1ccc(cc1Br)C#N

Chemical Information

4-Acetyl-3-bromobenzonitrile

CAS Number	1260761-83-8
PubChem CID	18367682
IUPAC Name	4-acetyl-3-bromobenzonitrile
Molecular Formula	C9H6BrNO
Molecular Weight	224.05
XLogP	2
Topological Polar Surface Area	40.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	230

SMILES

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

InChI

InChI=1S/C9H6BrNO/c1-6(12)8-3-2-7(5-11)4-9(8)10/h2-4H,1H3

InChIKey

KYIGKPZOSZSXGB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1260761-83-8

CID: 18367682

Formula: C9H6BrNO

MW: 224.05

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	224.05
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	222.96328
Monoisotopic Mass	222.96328
Topological Polar Surface Area	40.9 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	230
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

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