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

• ChemBase ID: 281726
• Molecular Formular: C10H7F2NO5
• Molecular Mass: 259.1630864
• Monoisotopic Mass: 259.02922877
• SMILES: [N+](=O)(c1cc(/C=C/C(=O)O)c(OC(F)F)cc1)[O-]
• Canonical SMILES: FC(Oc1ccc(cc1/C=C/C(=O)O)[N+](=O)[O-])F
• InChI: InChI=1S/C10H7F2NO5/c11-10(12)18-8-3-2-7(13(16)17)5-6(8)1-4-9(14)15/h1-5,10H,(H,14,15)/b4-1+
• InChIKey: ZVXIUSJYFBEUPM-DAFODLJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enoic acid
• Synonyms: (2E)-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enoic acid

Database IDs

• MDL Number: MFCD02668962
• PubChem SID: 180667257
• PubChem CID: 2064093

CALCULATED PROPERTIES

• Acid pKa: 3.2346044
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.60043347
• LogD (pH = 7.4): -0.59399545
• Log P: 2.8451574
• Molar Refractivity: 56.8567 cm^3
• Polarizability: 20.42602 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.647

Product Information

• Purity: 95%