3-chloro-2-fluoro-5-nitrobenzoic acid

• ChemBase ID: 247105
• Molecular Formular: C7H3ClFNO4
• Molecular Mass: 219.5544232
• Monoisotopic Mass: 218.97346348
• SMILES: c1(c(c(cc([N+](=O)[O-])c1)Cl)F)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)c(c(c1)C(=O)O)F
• InChI: InChI=1S/C7H3ClFNO4/c8-5-2-3(10(13)14)1-4(6(5)9)7(11)12/h1-2H,(H,11,12)
• InChIKey: JJVRJAIWWGHMNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164303015
• PubChem CID: 59783973

CALCULATED PROPERTIES

• Acid pKa: 2.7285297
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38476142
• LogD (pH = 7.4): -1.1816778
• Log P: 2.3175595
• Molar Refractivity: 45.6601 cm^3
• Polarizability: 16.543304 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 2.38

Product Information

• Purity: 95%