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

• ChemBase ID: 291605
• Molecular Formular: C9H6BrFO2
• Molecular Mass: 245.0451432
• Monoisotopic Mass: 243.95351965
• SMILES: O=C(O)/C=C/c1ccc(Br)c(F)c1
• Canonical SMILES: OC(=O)/C=C/c1ccc(c(c1)F)Br
• InChI: InChI=1S/C9H6BrFO2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
• InChIKey: LHHBEQSDZPKXEI-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-bromo-3-fluorophenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(4-bromo-3-fluorophenyl)prop-2-enoic acid
• Synonyms: 3-(4-Bromo-3-fluorophenyl)acrylic acid

Database IDs

• CAS Number: 923266-17-5
• MDL Number: MFCD10000928
• PubChem SID: 180677136
• PubChem CID: 67456639

CALCULATED PROPERTIES

• Acid pKa: 2.9650779
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5532447
• LogD (pH = 7.4): -0.4310523
• Log P: 3.047541
• Molar Refractivity: 50.8991 cm^3
• Polarizability: 18.89337 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%