5-fluoro-3-methyl-2-nitrobenzoic acid

• ChemBase ID: 236176
• Molecular Formular: C8H6FNO4
• Molecular Mass: 199.1359432
• Monoisotopic Mass: 199.0280859
• SMILES: c1(c([N+](=O)[O-])c(cc(c1)F)C)C(=O)O
• Canonical SMILES: Fc1cc(C)c(c(c1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C8H6FNO4/c1-4-2-5(9)3-6(8(11)12)7(4)10(13)14/h2-3H,1H3,(H,11,12)
• InChIKey: WKBHDCDQVWTTJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3-methyl-2-nitrobenzoic acid
• IUPAC Traditional name: 5-fluoro-3-methyl-2-nitrobenzoic acid
• Synonyms: 5-fluoro-3-methyl-2-nitrobenzoic acid

Database IDs

• MDL Number: MFCD22196532
• PubChem SID: 164292086
• PubChem CID: 53430776

CALCULATED PROPERTIES

• Acid pKa: 1.967332
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0032259
• LogD (pH = 7.4): -1.2971393
• Log P: 2.2269363
• Molar Refractivity: 45.8965 cm^3
• Polarizability: 16.238857 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 2.064

Product Information

• Purity: 95%