(2E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enoic acid

• ChemBase ID: 252441
• Molecular Formular: C11H9F2NO6
• Molecular Mass: 289.1890664
• Monoisotopic Mass: 289.03979345
• SMILES: [N+](=O)(c1cc(c(cc1/C=C/C(=O)O)OC)OC(F)F)[O-]
• Canonical SMILES: COc1cc(/C=C/C(=O)O)c(cc1OC(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C11H9F2NO6/c1-19-8-4-6(2-3-10(15)16)7(14(17)18)5-9(8)20-11(12)13/h2-5,11H,1H3,(H,15,16)/b3-2+
• InChIKey: FSJRBVVPAMPCOH-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enoic acid
• Synonyms: (2E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]acrylic acid

Database IDs

• MDL Number: MFCD08444323
• PubChem SID: 164308351
• PubChem CID: 16227220

CALCULATED PROPERTIES

• Acid pKa: 3.2580593
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.46490636
• LogD (pH = 7.4): -0.7471655
• Log P: 2.6874862
• Molar Refractivity: 63.3199 cm^3
• Polarizability: 22.992609 Å^3
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.365

Product Information

• Purity: 95%