3-[2-(difluoromethoxy)phenyl]but-2-enoic acid

• ChemBase ID: 236366
• Molecular Formular: C11H10F2O3
• Molecular Mass: 228.1921064
• Monoisotopic Mass: 228.05980062
• SMILES: C(=C\C(=O)O)(/c1c(OC(F)F)cccc1)\C
• Canonical SMILES: FC(Oc1ccccc1/C(=C/C(=O)O)/C)F
• InChI: InChI=1S/C11H10F2O3/c1-7(6-10(14)15)8-4-2-3-5-9(8)16-11(12)13/h2-6,11H,1H3,(H,14,15)
• InChIKey: NMUQGDKBFFHJPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11172857
• PubChem SID: 164292276
• PubChem CID: 28791524

CALCULATED PROPERTIES

• Acid pKa: 4.2584133
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9410014
• LogD (pH = 7.4): 0.2116937
• Log P: 3.204568
• Molar Refractivity: 53.814 cm^3
• Polarizability: 20.121634 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 3.003

Product Information

• Purity: 95%