2-(2-bromo-4,5-difluorophenyl)acetic acid

• ChemBase ID: 94787
• Molecular Formular: C8H5BrF2O2
• Molecular Mass: 251.0249064
• Monoisotopic Mass: 249.94409784
• SMILES: O=C(Cc1c(cc(c(c1)F)F)Br)O
• Canonical SMILES: OC(=O)Cc1cc(F)c(cc1Br)F
• InChI: InChI=1S/C8H5BrF2O2/c9-5-3-7(11)6(10)1-4(5)2-8(12)13/h1,3H,2H2,(H,12,13)
• InChIKey: FQSLXVRCDYUESO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4,5-difluorophenyl)acetic acid
• IUPAC Traditional name: (2-bromo-4,5-difluorophenyl)acetic acid
• Synonyms: 2-Bromo-4,5-difluorophenylacetic acid 98%; 2-Bromo-4,5-difluorophenylacetic acid

Database IDs

• CAS Number: 883502-07-6
• MDL Number: MFCD04973423
• PubChem SID: 162081441
• PubChem CID: 3732964

CALCULATED PROPERTIES

• Acid pKa: 2.5637999
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1728694
• LogD (pH = 7.4): -0.8434039
• Log P: 2.6651506
• Molar Refractivity: 45.4212 cm^3
• Polarizability: 17.21775 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-100°C

Safety Information

• Storage Warning: Irritant