3-(2-bromo-4-fluorophenyl)propanoic acid

3-(2-bromo-4-fluorophenyl)propanoic acid

CAS: 174603-55-5

Formula: C9H8BrFO2

SMILES: OC(=O)CCC1=CC=C(F)C=C1Br

IUPAC: 3-(2-bromo-4-fluorophenyl)propanoic acid

InChI: InChI=1S/C9H8BrFO2/c10-8-5-7(11)3-1-6(8)2-4-9(12)13/h1,3,5H,2,4H2,(H,12,13)

Composition: C (43.75%), H (3.26%), Br (32.34%), F (7.69%), O (12.95%)

Molar Mass: 247.063

Atom Count: 21

Heavy Atom Count: 13

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	245.969171
Formal Charge	0
FSP3	0.22
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
InChIKey	VHFQIJJCQTZKFK-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	49.81
Topological Polar Surface Area	37.3
Polarizability	19.08
Ring Count	1
Rotatable Bond Count	3

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