2-fluoro-6-nitrobenzoic acid

• ChemBase ID: 15070
• Molecular Formular: C7H4FNO4
• Molecular Mass: 185.1093632
• Monoisotopic Mass: 185.01243583
• SMILES: c1ccc(c(c1[N+](=O)[O-])C(=O)O)F
• Canonical SMILES: [O-][N+](=O)c1cccc(c1C(=O)O)F
• InChI: InChI=1S/C7H4FNO4/c8-4-2-1-3-5(9(12)13)6(4)7(10)11/h1-3H,(H,10,11)
• InChIKey: MPDZCNPDHUUPRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-nitrobenzoic acid
• IUPAC Traditional name: 2-fluoro-6-nitrobenzoic acid
• Synonyms: 2-Fluoro-6-nitrobenzoic acid; 2-Carboxy-3-fluoronitrobenzene

Database IDs

• CAS Number: 385-02-4
• MDL Number: MFCD01862079
• PubChem SID: 160978377
• PubChem CID: 603758

CALCULATED PROPERTIES

• Acid pKa: 0.88627523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7815896
• LogD (pH = 7.4): -1.8155028
• Log P: 1.7135148
• Molar Refractivity: 39.8511 cm^3
• Polarizability: 14.51581 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%