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

• ChemBase ID: 249676
• Molecular Formular: C11H10F2O4
• Molecular Mass: 244.1915064
• Monoisotopic Mass: 244.05471524
• SMILES: c1(OC(F)F)c(/C=C/C(=O)O)cccc1OC
• Canonical SMILES: COc1cccc(c1OC(F)F)/C=C/C(=O)O
• InChI: InChI=1S/C11H10F2O4/c1-16-8-4-2-3-7(5-6-9(14)15)10(8)17-11(12)13/h2-6,11H,1H3,(H,14,15)/b6-5+
• InChIKey: QFJVDKGNKHMEFX-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07313131
• PubChem SID: 164305586
• PubChem CID: 6235501

CALCULATED PROPERTIES

• Acid pKa: 3.8638747
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1069694
• LogD (pH = 7.4): -0.48437813
• Log P: 2.747502
• Molar Refractivity: 55.9952 cm^3
• Polarizability: 20.880045 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 2.343

Product Information

• Purity: 95%