3-(3,5-dichlorophenyl)prop-2-enoic acid

• ChemBase ID: 86132
• Molecular Formular: C9H6Cl2O2
• Molecular Mass: 217.04874
• Monoisotopic Mass: 215.97448479
• SMILES: Clc1cc(cc(c1)Cl)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C9H6Cl2O2/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h1-5H,(H,12,13)
• InChIKey: HJKSYRZNDJQTJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dichlorophenyl)prop-2-enoic acid; (2E)-3-(3,5-dichlorophenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(3,5-dichlorophenyl)prop-2-enoic acid; (2E)-3-(3,5-dichlorophenyl)prop-2-enoic acid
• Synonyms: 3-(3,5-Dichlorophenyl)acrylic acid; 3,5-Dichlorocinnamic acid; 3-(3,5-dichlorophenyl)acrylic acid

Database IDs

• CAS Number: 20595-53-3
• MDL Number: MFCD00179444
• PubChem SID: 162073248
• PubChem CID: 6442148

CALCULATED PROPERTIES

• Acid pKa: 3.408837
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2650546
• LogD (pH = 7.4): -0.056489415
• Log P: 3.3441756
• Molar Refractivity: 52.6695 cm^3
• Polarizability: 20.00673 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 3.665

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%