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

• ChemBase ID: 253090
• Molecular Formular: C10H8F2O3
• Molecular Mass: 214.1655264
• Monoisotopic Mass: 214.04415056
• SMILES: C(=C\C(=O)O)/c1c(OC(F)F)cccc1
• Canonical SMILES: FC(Oc1ccccc1/C=C/C(=O)O)F
• InChI: InChI=1S/C10H8F2O3/c11-10(12)15-8-4-2-1-3-7(8)5-6-9(13)14/h1-6,10H,(H,13,14)/b6-5+
• InChIKey: KLWSPVZYBMMDBR-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 127842-71-1
• MDL Number: MFCD03419433
• PubChem SID: 164309000
• PubChem CID: 6001344

CALCULATED PROPERTIES

• Acid pKa: 3.9408479
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3388242
• LogD (pH = 7.4): -0.28683597
• Log P: 2.9051733
• Molar Refractivity: 49.532 cm^3
• Polarizability: 18.314512 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 2.604

Product Information

• Purity: 95%