4-chloro-2-fluoro-5-nitrobenzoic acid

• ChemBase ID: 94364
• Molecular Formular: C7H3ClFNO4
• Molecular Mass: 219.5544232
• Monoisotopic Mass: 218.97346348
• SMILES: OC(=O)c1cc(c(cc1F)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)O)c(cc1Cl)F
• InChI: InChI=1S/C7H3ClFNO4/c8-4-2-5(9)3(7(11)12)1-6(4)10(13)14/h1-2H,(H,11,12)
• InChIKey: KAONECPATVTFST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-fluoro-5-nitrobenzoic acid
• IUPAC Traditional name: 4-chloro-2-fluoro-5-nitrobenzoic acid
• Synonyms: 4-Chloro-2-fluoro-5-nitrobenzoic acid; 5-Carboxy-2-chloro-4-fluoronitrobenzene; 4-Chloro-2-fluoro-5-nitrobenzoic acid 98%

Database IDs

• CAS Number: 35112-05-1
• MDL Number: MFCD04115725
• PubChem SID: 162081018
• PubChem CID: 3774553

CALCULATED PROPERTIES

• Acid pKa: 2.7853434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33603874
• LogD (pH = 7.4): -1.1776158
• Log P: 2.3175595
• Molar Refractivity: 44.6559 cm^3
• Polarizability: 16.552292 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-150°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%; 98%