(2E)-3-[5-chloro-2-(difluoromethoxy)phenyl]prop-2-enoic acid

• ChemBase ID: 228312
• Molecular Formular: C10H7ClF2O3
• Molecular Mass: 248.6105864
• Monoisotopic Mass: 248.0051782
• SMILES: C(=C\C(=O)O)/c1c(OC(F)F)ccc(c1)Cl
• Canonical SMILES: FC(Oc1ccc(cc1/C=C/C(=O)O)Cl)F
• InChI: InChI=1S/C10H7ClF2O3/c11-7-2-3-8(16-10(12)13)6(5-7)1-4-9(14)15/h1-5,10H,(H,14,15)/b4-1+
• InChIKey: CHRACTNYZGBMOH-DAFODLJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[5-chloro-2-(difluoromethoxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[5-chloro-2-(difluoromethoxy)phenyl]prop-2-enoic acid
• Synonyms: 3-(5-Chloro-2-difluoromethoxy-phenyl)-acrylic acid

Database IDs

• MDL Number: MFCD06660555
• PubChem SID: 164284222
• PubChem CID: 5933260

CALCULATED PROPERTIES

• Acid pKa: 3.566607
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5816623
• LogD (pH = 7.4): 0.15481485
• Log P: 3.509218
• Molar Refractivity: 54.3368 cm^3
• Polarizability: 20.291903 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%