3-(2-bromoacetyl)benzonitrile

3-(2-bromoacetyl)benzonitrile

CAS: 50916-55-7

Formula: C9H6BrNO

SMILES: BrCC(=O)C1=CC=CC(=C1)C#N

IUPAC: 3-(2-bromoacetyl)benzonitrile

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

Composition: C (48.25%), H (2.70%), Br (35.66%), N (6.25%), O (7.14%)

Molar Mass: 224.057

Atom Count: 18

Heavy Atom Count: 12

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	222.963277
Formal Charge	0
FSP3	0.11
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
InChIKey	XWCGNFLHRINYCE-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	49.92
Topological Polar Surface Area	40.86
Polarizability	18.64
Ring Count	1
Rotatable Bond Count	2

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