(2E)-3-(3-chloro-4-methylphenyl)prop-2-enoic acid

• ChemBase ID: 240692
• Molecular Formular: C10H9ClO2
• Molecular Mass: 196.63026
• Monoisotopic Mass: 196.02910721
• SMILES: C(=O)(/C=C/c1cc(c(cc1)C)Cl)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C10H9ClO2/c1-7-2-3-8(6-9(7)11)4-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-4+
• InChIKey: VTCSIQPEKZWNPN-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-chloro-4-methylphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(3-chloro-4-methylphenyl)prop-2-enoic acid
• Synonyms: (2E)-3-(3-chloro-4-methylphenyl)acrylic acid

Database IDs

• MDL Number: MFCD06362486
• PubChem SID: 164296602
• PubChem CID: 2546285

CALCULATED PROPERTIES

• Acid pKa: 4.021611
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7648079
• LogD (pH = 7.4): 0.1070091
• Log P: 3.2535524
• Molar Refractivity: 52.9059 cm^3
• Polarizability: 19.83468 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 3.451

Product Information

• Purity: 95%