(2E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid

• ChemBase ID: 233293
• Molecular Formular: C11H11ClO4
• Molecular Mass: 242.65564
• Monoisotopic Mass: 242.03458651
• SMILES: c1(c(cc(/C=C/C(=O)O)cc1OC)Cl)OC
• Canonical SMILES: COc1c(Cl)cc(cc1OC)/C=C/C(=O)O
• InChI: InChI=1S/C11H11ClO4/c1-15-9-6-7(3-4-10(13)14)5-8(12)11(9)16-2/h3-6H,1-2H3,(H,13,14)/b4-3+
• InChIKey: FZFFFBWBOZMKEP-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
• Synonyms: (2E)-3-(3-chloro-4,5-dimethoxyphenyl)acrylic acid

Database IDs

• MDL Number: MFCD02256337
• PubChem SID: 164289203
• PubChem CID: 2414117

CALCULATED PROPERTIES

• Acid pKa: 3.5909607
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.52071196
• LogD (pH = 7.4): -0.92138416
• Log P: 2.4247885
• Molar Refractivity: 60.7911 cm^3
• Polarizability: 23.195932 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.451

Product Information

• Purity: 95%