4-fluoro-2-methyl-5-nitrobenzoic acid

• ChemBase ID: 99326
• Molecular Formular: C8H6FNO4
• Molecular Mass: 199.1359432
• Monoisotopic Mass: 199.0280859
• SMILES: O=C(c1c(cc(c(c1)[N+](=O)[O-])F)C)O
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)O)c(cc1F)C
• InChI: InChI=1S/C8H6FNO4/c1-4-2-6(9)7(10(13)14)3-5(4)8(11)12/h2-3H,1H3,(H,11,12)
• InChIKey: IBZJPGGBZMXXCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-methyl-5-nitrobenzoic acid
• IUPAC Traditional name: 4-fluoro-2-methyl-5-nitrobenzoic acid
• Synonyms: 2-Carboxy-5-fluoro-4-nitrotoluene; 5-Carboxy-2-fluoro-4-methylnitrobenzene; 4-Fluoro-2-methyl-5-nitrobenzoic acid 98%

Database IDs

• CAS Number: 64695-92-7
• MDL Number: MFCD11847453
• PubChem SID: 162085600
• PubChem CID: 22313101

CALCULATED PROPERTIES

• Acid pKa: 3.7425313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.46922207
• LogD (pH = 7.4): -1.0608987
• Log P: 2.2269363
• Molar Refractivity: 45.8965 cm^3
• Polarizability: 16.235052 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211-214°C

Safety Information

• Storage Warning: Irritant