2-fluoro-4-nitrobenzoic acid

• ChemBase ID: 7533
• Molecular Formular: C7H4FNO4
• Molecular Mass: 185.1093632
• Monoisotopic Mass: 185.01243583
• SMILES: c1cc(c(cc1[N+](=O)[O-])F)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1F)[N+](=O)[O-]
• InChI: InChI=1S/C7H4FNO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,(H,10,11)
• InChIKey: MMWFMFZFCKADEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-nitrobenzoic acid
• IUPAC Traditional name: 2-fluoro-4-nitrobenzoic acid
• Synonyms: 2-fluoro-4-nitrobenzenecarboxylic acid; 2-Fluoro-4-nitrobenzoic acid; 2-Fluoro-4-nitrobenzoic acid; 4-Carboxy-3-fluoronitrobenzene; 2-Fluoro-4-nitrobenzoic acid 98+%; 2-氟-4-硝基苯甲酸

Database IDs

• CAS Number: 403-24-7
• EC Number: 000-000-0
• MDL Number: MFCD00275565
• Beilstein Number: 2582091
• PubChem SID: 160970840
• PubChem CID: 302679

CALCULATED PROPERTIES

• Acid pKa: 2.388046
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2581496
• LogD (pH = 7.4): -1.8018886
• Log P: 1.7135148
• Molar Refractivity: 39.8511 cm^3
• Polarizability: 14.512498 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-175°C; 174-177°C; 175 - 177°C; 176 - 178 °C
• Hydrophobicity(logP): 1.655

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%; 95%; 95+%; 98%