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3-(2-bromo-4-fluorophenyl)prop-2-enoic acid

3-(2-bromo-4-fluorophenyl)prop-2-enoic acid

CAS: 289038-17-1

Formula: C9H6BrFO2

SMILES: OC(=O)C=CC1=CC=C(F)C=C1Br

IUPAC: 3-(2-bromo-4-fluorophenyl)prop-2-enoic acid

InChI: InChI=1S/C9H6BrFO2/c10-8-5-7(11)3-1-6(8)2-4-9(12)13/h1-5H,(H,12,13)

Composition: C (44.11%), H (2.47%), Br (32.61%), F (7.75%), O (13.06%)

Molar Mass: 245.047

Atom Count: 19

Heavy Atom Count: 13

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 243.953521
Formal Charge 0
FSP3 0
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 1
InChIKey KCEJGSKYYLDTNE-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 50.9
Topological Polar Surface Area 37.3
Polarizability 18.82
Ring Count 1
Rotatable Bond Count 2

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