5-fluoro-2-nitrobenzoic acid

• ChemBase ID: 7239
• Molecular Formular: C7H4FNO4
• Molecular Mass: 185.1093632
• Monoisotopic Mass: 185.01243583
• SMILES: c1(ccc(c(c1)C(=O)O)[N+](=O)[O-])F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C7H4FNO4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,(H,10,11)
• InChIKey: GHYZIXDKAPMFCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-nitrobenzoic acid
• IUPAC Traditional name: 5-fluoro-2-nitrobenzoic acid
• Synonyms: 2-Nitro-5-fluorobenzoic acid; 2-Carboxy-4-fluoronitrobenzene; 5-Fluoro-2-nitrobenzoic acid 98%; 5-Fluoro-2-nitrobenzoic acid; 5-Fluoro-2-nitrobenzoic acid; 5-氟-2-硝基苯甲酸

Database IDs

• CAS Number: 115029-22-6; 320-98-9
• MDL Number: MFCD00055635
• PubChem SID: 160970546; 24871795
• PubChem CID: 2737420

CALCULATED PROPERTIES

• Acid pKa: 1.2837415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7347442
• LogD (pH = 7.4): -1.81483
• Log P: 1.7135148
• Molar Refractivity: 39.8511 cm^3
• Polarizability: 14.514036 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-134 °C(lit.); 131-138°C; 134-135°C; 83 - 85°C
• Flash Point: >110°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: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97+%; 98%
• Linear Formula: FC6H3(NO2)CO2H

DETAILS

Sigma Aldrich - 481904

Packaging
1, 5 g in glass bottle