3-(2-chloro-6-fluoro-3-methylphenyl)prop-2-enoic acid

• ChemBase ID: 7655
• Molecular Formular: C10H8ClFO2
• Molecular Mass: 214.6207232
• Monoisotopic Mass: 214.0196854
• SMILES: c1cc(c(c(c1F)/C=C/C(=O)O)Cl)C
• Canonical SMILES: OC(=O)/C=C/c1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C10H8ClFO2/c1-6-2-4-8(12)7(10(6)11)3-5-9(13)14/h2-5H,1H3,(H,13,14)/b5-3+
• InChIKey: XURAOUQFLKLYBV-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-6-fluoro-3-methylphenyl)prop-2-enoic acid; (2E)-3-(2-chloro-6-fluoro-3-methylphenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(2-chloro-6-fluoro-3-methylphenyl)prop-2-enoic acid; (2E)-3-(2-chloro-6-fluoro-3-methylphenyl)prop-2-enoic acid
• Synonyms: 2-Chloro-6-fluoro-3-methylcinnamic acid 97%; 2-Chloro-6-fluoro-3-methylcinnamic acid

Database IDs

• CAS Number: 261762-89-4
• MDL Number: MFCD01631396
• PubChem SID: 160970962
• PubChem CID: 5708405

CALCULATED PROPERTIES

• Acid pKa: 3.8261285
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7192905
• LogD (pH = 7.4): 0.14606617
• Log P: 3.3962543
• Molar Refractivity: 53.1223 cm^3
• Polarizability: 19.593962 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