2-bromo-3-phenylpropanoic acid

2-bromo-3-phenylpropanoic acid

CAS: 16503-53-0

Formula: C9H9BrO2

SMILES: OC(=O)C(Br)CC1=CC=CC=C1

IUPAC: 2-bromo-3-phenylpropanoic acid

InChI: InChI=1/C9H9BrO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)

Composition: C (47.19%), H (3.96%), Br (34.88%), O (13.97%)

Molar Mass: 229.073

Atom Count: 21

Heavy Atom Count: 12

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	1
Exact Mass	227.978593
Formal Charge	0
FSP3	0.22
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
InChIKey	WDRSCFNERFONKU-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	49.49
Topological Polar Surface Area	37.3
Polarizability	19.14
Ring Count	1
Rotatable Bond Count	3

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