(2E)-3-(3-chloro-2-fluorophenyl)prop-2-enoic acid

• ChemBase ID: 7165
• Molecular Formular: C9H6ClFO2
• Molecular Mass: 200.5941432
• Monoisotopic Mass: 200.00403533
• SMILES: c1cc(c(c(c1)/C=C/C(=O)O)F)Cl
• Canonical SMILES: OC(=O)/C=C/c1cccc(c1F)Cl
• InChI: InChI=1S/C9H6ClFO2/c10-7-3-1-2-6(9(7)11)4-5-8(12)13/h1-5H,(H,12,13)/b5-4+
• InChIKey: OJNDJHBNODEMSG-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-chloro-2-fluorophenyl)prop-2-enoic acid; 3-(3-chloro-2-fluorophenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(3-chloro-2-fluorophenyl)prop-2-enoic acid; 3-(3-chloro-2-fluorophenyl)prop-2-enoic acid
• Synonyms: 3-Chloro-2-fluorocinnamic acid; 3-(3-Chloro-2-fluorophenyl)prop-2-enoic acid; 3-(3-Chloro-2-fluorophenyl)acrylic acid

Database IDs

• CAS Number: 261762-62-3
• MDL Number: MFCD01631392
• PubChem SID: 160970472
• PubChem CID: 5708402

CALCULATED PROPERTIES

• Acid pKa: 3.589796
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.97763336
• LogD (pH = 7.4): -0.46374023
• Log P: 2.8828328
• Molar Refractivity: 48.0811 cm^3
• Polarizability: 17.864918 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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