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

• ChemBase ID: 69217
• Molecular Formular: C7H3ClFNO4
• Molecular Mass: 219.5544232
• Monoisotopic Mass: 218.97346348
• SMILES: C(=O)(c1c(cc(c(c1)[N+](=O)[O-])F)Cl)O
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)O)c(cc1F)Cl
• InChI: InChI=1S/C7H3ClFNO4/c8-4-2-5(9)6(10(13)14)1-3(4)7(11)12/h1-2H,(H,11,12)
• InChIKey: SYZKAFCPWNFONG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 114776-15-7
• MDL Number: MFCD04115715
• PubChem SID: 162034945
• PubChem CID: 7210828

CALCULATED PROPERTIES

• Acid pKa: 2.6810327
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42478558
• LogD (pH = 7.4): -1.1847137
• Log P: 2.3175595
• Molar Refractivity: 44.6559 cm^3
• Polarizability: 16.539429 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C; 183-185°C
• Hydrophobicity(logP): 1.84

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%