2-(difluoromethoxy)-5-nitrobenzoic acid

• ChemBase ID: 248194
• Molecular Formular: C8H5F2NO5
• Molecular Mass: 233.1258064
• Monoisotopic Mass: 233.01357871
• SMILES: c1(cc([N+](=O)[O-])ccc1OC(F)F)C(=O)O
• Canonical SMILES: FC(Oc1ccc(cc1C(=O)O)[N+](=O)[O-])F
• InChI: InChI=1S/C8H5F2NO5/c9-8(10)16-6-2-1-4(11(14)15)3-5(6)7(12)13/h1-3,8H,(H,12,13)
• InChIKey: QULOTZXMYXDVCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03478301
• PubChem SID: 164304104
• PubChem CID: 3619445

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.1815214
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.04526798
• LogD (pH = 7.4): -1.108737
• Log P: 2.3398998
• Molar Refractivity: 47.111 cm^3
• Polarizability: 17.04561 Å^3
• Polar Surface Area: 92.35 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.003

Product Information

• Purity: 95%