(2E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoic acid

• ChemBase ID: 235957
• Molecular Formular: C12H12F2O4
• Molecular Mass: 258.2180864
• Monoisotopic Mass: 258.0703653
• SMILES: c1(OC(F)F)c(cc(/C=C/C(=O)O)cc1)OCC
• Canonical SMILES: CCOc1cc(/C=C/C(=O)O)ccc1OC(F)F
• InChI: InChI=1S/C12H12F2O4/c1-2-17-10-7-8(4-6-11(15)16)3-5-9(10)18-12(13)14/h3-7,12H,2H2,1H3,(H,15,16)/b6-4+
• InChIKey: CDBYFFWDMLZNDN-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoic acid
• Synonyms: (2E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]acrylic acid

Database IDs

• MDL Number: MFCD06205354
• PubChem SID: 164291867
• PubChem CID: 2080975

CALCULATED PROPERTIES

• Acid pKa: 3.9653976
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.56158
• LogD (pH = 7.4): -0.07426956
• Log P: 3.10431
• Molar Refractivity: 60.7438 cm^3
• Polarizability: 22.684273 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.872

Product Information

• Purity: 95%