3-(3-fluoro-4-methylphenyl)prop-2-enoic acid

• ChemBase ID: 7523
• Molecular Formular: C10H9FO2
• Molecular Mass: 180.1756632
• Monoisotopic Mass: 180.05865775
• SMILES: c1c(c(cc(c1)/C=C/C(=O)O)F)C
• Canonical SMILES: OC(=O)/C=C/c1ccc(c(c1)F)C
• InChI: InChI=1S/C10H9FO2/c1-7-2-3-8(6-9(7)11)4-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-4+
• InChIKey: DVZABKDWMCAVGE-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluoro-4-methylphenyl)prop-2-enoic acid; (2E)-3-(3-fluoro-4-methylphenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(3-fluoro-4-methylphenyl)prop-2-enoic acid; (2E)-3-(3-fluoro-4-methylphenyl)prop-2-enoic acid
• Synonyms: 3-Fluoro-4-methylcinnamic acid 97%; 3-Fluoro-4-methylcinnamic acid

Database IDs

• CAS Number: 261951-72-8
• MDL Number: MFCD01631413
• PubChem SID: 160970830
• PubChem CID: 5708478

CALCULATED PROPERTIES

• Acid pKa: 4.2429743
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5141078
• LogD (pH = 7.4): -0.21155141
• Log P: 2.7922096
• Molar Refractivity: 48.3175 cm^3
• Polarizability: 17.648067 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false