(2E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoic acid

• ChemBase ID: 233212
• Molecular Formular: C11H11ClO4
• Molecular Mass: 242.65564
• Monoisotopic Mass: 242.03458651
• SMILES: c1(c(cc(/C=C/C(=O)O)cc1OCC)Cl)O
• Canonical SMILES: CCOc1cc(/C=C/C(=O)O)cc(c1O)Cl
• InChI: InChI=1S/C11H11ClO4/c1-2-16-9-6-7(3-4-10(13)14)5-8(12)11(9)15/h3-6,15H,2H2,1H3,(H,13,14)/b4-3+
• InChIKey: HFFUHTSAEWCRBF-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02256052
• PubChem SID: 164289122
• PubChem CID: 2452205

CALCULATED PROPERTIES

• Acid pKa: 3.597493
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7375419
• LogD (pH = 7.4): -0.73810595
• Log P: 2.6357024
• Molar Refractivity: 61.0574 cm^3
• Polarizability: 23.127428 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.555

Product Information

• Purity: 95%