2,6-difluoro-3-nitrobenzoic acid

• ChemBase ID: 35124
• Molecular Formular: C7H3F2NO4
• Molecular Mass: 203.0998264
• Monoisotopic Mass: 203.00301402
• SMILES: c1([N+](=O)[O-])c(c(C(=O)O)c(cc1)F)F
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1F)C(=O)O)F
• InChI: InChI=1S/C7H3F2NO4/c8-3-1-2-4(10(13)14)6(9)5(3)7(11)12/h1-2H,(H,11,12)
• InChIKey: PDDHSNODMFIIRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-3-nitrobenzoic acid
• IUPAC Traditional name: 2,6-difluoro-3-nitrobenzoic acid
• Synonyms: 2,6-Difluoro-3-nitrobenzoic acid; 2,6-Difluoro-3-nitrobenzoic acid 98%

Database IDs

• CAS Number: 83141-10-0
• MDL Number: MFCD00119291
• PubChem SID: 160998431
• PubChem CID: 302629

CALCULATED PROPERTIES

• Acid pKa: 1.9383571
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3881297
• LogD (pH = 7.4): -1.6682048
• Log P: 1.8562168
• Molar Refractivity: 40.0675 cm^3
• Polarizability: 14.432939 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 96°C; 92-96°C
• Hydrophobicity(logP): 1.15

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%