2,4-difluoro-5-nitrobenzoic acid

• ChemBase ID: 94973
• Molecular Formular: C7H3F2NO4
• Molecular Mass: 203.0998264
• Monoisotopic Mass: 203.00301402
• SMILES: OC(=O)c1cc(c(cc1F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)O)c(cc1F)F
• InChI: InChI=1S/C7H3F2NO4/c8-4-2-5(9)6(10(13)14)1-3(4)7(11)12/h1-2H,(H,11,12)
• InChIKey: MDFSGDMPHMKKGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-5-nitrobenzoic acid
• IUPAC Traditional name: 2,4-difluoro-5-nitrobenzoic acid
• Synonyms: 2,4-Difluoro-5-nitrobenzoic acid 98%; 2,4-Difluoro-5-nitrobenzoic acid; 2,4-difluoro-5-nitrobenzoic acid; 2,4-二氟-5-硝基苯甲酸

Database IDs

• CAS Number: 153775-33-8
• MDL Number: MFCD04115713
• PubChem SID: 162081625
• PubChem CID: 2782822

CALCULATED PROPERTIES

• Acid pKa: 2.893264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7025785
• LogD (pH = 7.4): -1.6297553
• Log P: 1.8562168
• Molar Refractivity: 40.0675 cm^3
• Polarizability: 14.431131 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-120°C; 125-133°C
• Hydrophobicity(logP): 1.51

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%