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

• ChemBase ID: 99609
• Molecular Formular: C9H6BrFO2
• Molecular Mass: 245.0451432
• Monoisotopic Mass: 243.95351965
• SMILES: Brc1c(ccc(c1)F)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1Br)F
• InChI: InChI=1S/C9H6BrFO2/c10-8-5-7(11)3-1-6(8)2-4-9(12)13/h1-5H,(H,12,13)
• InChIKey: KCEJGSKYYLDTNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromo-4-fluorophenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(2-bromo-4-fluorophenyl)prop-2-enoic acid
• Synonyms: 2-Bromo-4-fluorocinnamic acid 98%

Database IDs

• CAS Number: 289038-17-1
• MDL Number: MFCD00672926
• PubChem SID: 162085872
• PubChem CID: 5708379

CALCULATED PROPERTIES

• Acid pKa: 3.1341624
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7086549
• LogD (pH = 7.4): -0.40878302
• Log P: 3.047541
• Molar Refractivity: 50.8991 cm^3
• Polarizability: 18.888865 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant