4-(difluoromethoxy)-3-nitrobenzoic acid

• ChemBase ID: 248164
• Molecular Formular: C8H5F2NO5
• Molecular Mass: 233.1258064
• Monoisotopic Mass: 233.01357871
• SMILES: c1([N+](=O)[O-])c(OC(F)F)ccc(c1)C(=O)O
• Canonical SMILES: FC(Oc1ccc(cc1[N+](=O)[O-])C(=O)O)F
• InChI: InChI=1S/C8H5F2NO5/c9-8(10)16-6-2-1-4(7(12)13)3-5(6)11(14)15/h1-3,8H,(H,12,13)
• InChIKey: FVBVFSSLGYGGJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethoxy)-3-nitrobenzoic acid
• IUPAC Traditional name: 4-(difluoromethoxy)-3-nitrobenzoic acid
• Synonyms: 4-(difluoromethoxy)-3-nitrobenzoic acid

Database IDs

• MDL Number: MFCD11166347
• PubChem SID: 164304074
• PubChem CID: 43137735

CALCULATED PROPERTIES

• Polarizability: 17.046232 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.928808
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.76195925
• LogD (pH = 7.4): -0.85856986
• Log P: 2.3398998
• Molar Refractivity: 47.111 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.153

Product Information

• Purity: 95%