(2E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoic acid

• ChemBase ID: 243156
• Molecular Formular: C11H8F4O4
• Molecular Mass: 280.1724328
• Monoisotopic Mass: 280.03587162
• SMILES: c1(OC(F)F)cc(OC(F)F)ccc1/C=C/C(=O)O
• Canonical SMILES: FC(Oc1cc(ccc1/C=C/C(=O)O)OC(F)F)F
• InChI: InChI=1S/C11H8F4O4/c12-10(13)18-7-3-1-6(2-4-9(16)17)8(5-7)19-11(14)15/h1-5,10-11H,(H,16,17)/b4-2+
• InChIKey: GLLUHHMRAQTLGH-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06375948
• PubChem SID: 164299066
• PubChem CID: 2463165

CALCULATED PROPERTIES

• Acid pKa: 3.6265497
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.804521
• LogD (pH = 7.4): 0.34067085
• Log P: 3.6742601
• Molar Refractivity: 56.0041 cm^3
• Polarizability: 20.710337 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 3.139

Product Information

• Purity: 95%