4-fluoro-2-nitrobenzoic acid

• ChemBase ID: 11795
• Molecular Formular: C7H4FNO4
• Molecular Mass: 185.1093632
• Monoisotopic Mass: 185.01243583
• SMILES: c1c(cc(c(c1)C(=O)O)[N+](=O)[O-])F
• Canonical SMILES: Fc1ccc(c(c1)[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C7H4FNO4/c8-4-1-2-5(7(10)11)6(3-4)9(12)13/h1-3H,(H,10,11)
• InChIKey: YLUCXHMYRQUERW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-nitrobenzoic acid
• IUPAC Traditional name: 4-fluoro-2-nitrobenzoic acid
• Synonyms: 2-Carboxy-5-fluoronitrobenzene; 4-Fluoro-2-nitrobenzoic acid; 4-Fluoro-2-nitrobenzoic acid; 4-氟-2-硝基苯甲酸

Database IDs

• CAS Number: 394-01-4
• EC Number: 206-890-9
• MDL Number: MFCD00024300
• PubChem SID: 160975102; 24847217
• PubChem CID: 2737416

CALCULATED PROPERTIES

• Acid pKa: 1.8237107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.58225
• LogD (pH = 7.4): -1.8120723
• Log P: 1.7135148
• Molar Refractivity: 39.8511 cm^3
• Polarizability: 14.514009 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-145 °C(lit.); 140-145°C; 147-148°C; 147-150°C
• Hydrophobicity(logP): 1.445

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 98%
• Linear Formula: FC6H3(NO2)CO2H

DETAILS

Sigma Aldrich - 115452

Packaging
1 g in glass bottle