3-(2,3-dichlorophenyl)prop-2-enoic acid

• ChemBase ID: 77247
• Molecular Formular: C9H6Cl2O2
• Molecular Mass: 217.04874
• Monoisotopic Mass: 215.97448479
• SMILES: O=C(/C=C/c1cccc(c1Cl)Cl)O
• Canonical SMILES: OC(=O)/C=C/c1cccc(c1Cl)Cl
• InChI: InChI=1S/C9H6Cl2O2/c10-7-3-1-2-6(9(7)11)4-5-8(12)13/h1-5H,(H,12,13)
• InChIKey: RCEWIEGWGDHVNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dichlorophenyl)prop-2-enoic acid; (2E)-3-(2,3-dichlorophenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(2,3-dichlorophenyl)prop-2-enoic acid; (2E)-3-(2,3-dichlorophenyl)prop-2-enoic acid
• Synonyms: 2,3-Dichlorocinnamic acid; (2E)-3-(2,3-dichlorophenyl)acrylic acid

Database IDs

• CAS Number: 20595-44-2
• MDL Number: MFCD01076352
• PubChem SID: 162042120
• PubChem CID: 2063720

CALCULATED PROPERTIES

• Acid pKa: 3.4158592
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2717748
• LogD (pH = 7.4): -0.054676548
• Log P: 3.3441756
• Molar Refractivity: 52.6695 cm^3
• Polarizability: 20.038504 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230-232°C; 233 - 235°C
• Hydrophobicity(logP): 3.545

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%