2-(3-bromo-5-fluorophenyl)acetic acid

• ChemBase ID: 100610
• Molecular Formular: C8H6BrFO2
• Molecular Mass: 233.0344432
• Monoisotopic Mass: 231.95351965
• SMILES: O=C(Cc1cc(cc(c1)F)Br)O
• Canonical SMILES: OC(=O)Cc1cc(F)cc(c1)Br
• InChI: InChI=1S/C8H6BrFO2/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4H,3H2,(H,11,12)
• InChIKey: JWWAJSAOIABGKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromo-5-fluorophenyl)acetic acid
• IUPAC Traditional name: (3-bromo-5-fluorophenyl)acetic acid
• Synonyms: 3-Bromo-5-fluorophenylacetic acid 98%; 3-Bromo-5-fluorophenylacetic acid

Database IDs

• CAS Number: 202000-99-5
• MDL Number: MFCD09258961
• PubChem SID: 162087745
• PubChem CID: 15365221

CALCULATED PROPERTIES

• Acid pKa: 2.848047
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.07640148
• LogD (pH = 7.4): -0.96763515
• Log P: 2.5224488
• Molar Refractivity: 45.2048 cm^3
• Polarizability: 17.29376 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant