3-fluoro-4-methyl-5-nitrobenzoic acid

• ChemBase ID: 259447
• Molecular Formular: C8H6FNO4
• Molecular Mass: 199.1359432
• Monoisotopic Mass: 199.0280859
• SMILES: [N+](=O)(c1c(c(cc(c1)C(=O)O)F)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1C)F)C(=O)O
• InChI: InChI=1S/C8H6FNO4/c1-4-6(9)2-5(8(11)12)3-7(4)10(13)14/h2-3H,1H3,(H,11,12)
• InChIKey: ZQBWRQKRMZXTKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-methyl-5-nitrobenzoic acid
• IUPAC Traditional name: 3-fluoro-4-methyl-5-nitrobenzoic acid
• Synonyms: 3-fluoro-4-methyl-5-nitrobenzoic acid

Database IDs

• MDL Number: MFCD11858054
• PubChem SID: 164315357
• PubChem CID: 21298245

CALCULATED PROPERTIES

• Acid pKa: 3.644311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3743426
• LogD (pH = 7.4): -1.1001222
• Log P: 2.2269363
• Molar Refractivity: 45.8965 cm^3
• Polarizability: 16.236925 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 2.434

Product Information

• Purity: 95%