3-fluoro-5-nitrobenzoic acid

• ChemBase ID: 68564
• Molecular Formular: C7H4FNO4
• Molecular Mass: 185.1093632
• Monoisotopic Mass: 185.01243583
• SMILES: C(=O)(c1cc(cc(c1)[N+](=O)[O-])F)O
• Canonical SMILES: Fc1cc(cc(c1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C7H4FNO4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3H,(H,10,11)
• InChIKey: VIPUIECMSDQUIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-nitrobenzoic acid
• IUPAC Traditional name: 3-fluoro-5-nitrobenzoic acid
• Synonyms: 3-Fluoro-5-nitrobenzoic acid

Database IDs

• CAS Number: 14027-75-9
• MDL Number: MFCD05864360
• PubChem SID: 162034295
• PubChem CID: 2759047

CALCULATED PROPERTIES

• Acid pKa: 3.1536982
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.60714906
• LogD (pH = 7.4): -1.739723
• Log P: 1.7135148
• Molar Refractivity: 39.8511 cm^3
• Polarizability: 14.510999 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.782

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%