4-(difluoromethoxy)-5-methoxy-2-nitrobenzoic acid

• ChemBase ID: 252446
• Molecular Formular: C9H7F2NO6
• Molecular Mass: 263.1517864
• Monoisotopic Mass: 263.02414339
• SMILES: c1(c([N+](=O)[O-])cc(c(c1)OC)OC(F)F)C(=O)O
• Canonical SMILES: COc1cc(C(=O)O)c(cc1OC(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C9H7F2NO6/c1-17-6-2-4(8(13)14)5(12(15)16)3-7(6)18-9(10)11/h2-3,9H,1H3,(H,13,14)
• InChIKey: WSAFMMNHUKTIFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoic acid
• IUPAC Traditional name: 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoic acid
• Synonyms: 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoic acid

Database IDs

• MDL Number: MFCD08444325
• PubChem SID: 164308356
• PubChem CID: 16227222

CALCULATED PROPERTIES

• Acid pKa: 2.2833707
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.86247367
• LogD (pH = 7.4): -1.3361489
• Log P: 2.1822286
• Molar Refractivity: 53.5742 cm^3
• Polarizability: 19.607788 Å^3
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.503

Product Information

• Purity: 95%