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

• ChemBase ID: 291752
• Molecular Formular: C8H6FNO4
• Molecular Mass: 199.1359432
• Monoisotopic Mass: 199.0280859
• SMILES: Cc1c(cc(F)cc1[N+](=O)[O-])C(=O)O
• Canonical SMILES: Fc1cc([N+](=O)[O-])c(c(c1)C(=O)O)C
• InChI: InChI=1S/C8H6FNO4/c1-4-6(8(11)12)2-5(9)3-7(4)10(13)14/h2-3H,1H3,(H,11,12)
• InChIKey: CMZCBPLTJBYJHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 850462-64-5
• PubChem SID: 180677283
• PubChem CID: 17985023

CALCULATED PROPERTIES

• Acid pKa: 3.0858383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15680829
• LogD (pH = 7.4): -1.2365344
• Log P: 2.2269363
• Molar Refractivity: 44.8923 cm^3
• Polarizability: 16.236406 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%