2-fluoro-5-nitrobenzoic acid

• ChemBase ID: 7623
• Molecular Formular: C7H4FNO4
• Molecular Mass: 185.1093632
• Monoisotopic Mass: 185.01243583
• SMILES: c1c(ccc(c1C(=O)O)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C(=O)O)F
• InChI: InChI=1S/C7H4FNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11)
• InChIKey: ICXSHFWYCHJILC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-nitrobenzoic acid
• IUPAC Traditional name: 2-fluoro-5-nitrobenzoic acid
• Synonyms: 2-Fluoro-5-nitrobenzoic acid; NSC 133450; 2-Fluoro-5-nitrobenzoic acid; 2-Fluoro-5-nitrobenzoic acid 98%; 2-氟-5-硝基苯甲酸

Database IDs

• CAS Number: 7304-32-7
• EC Number: 000-000-0
• MDL Number: MFCD00134238
• Beilstein Number: 1912835
• PubChem SID: 160970930; 24862326
• PubChem CID: 280997

CALCULATED PROPERTIES

• Acid pKa: 2.6910605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0204366
• LogD (pH = 7.4): -1.788143
• Log P: 1.7135148
• Molar Refractivity: 39.8511 cm^3
• Polarizability: 14.5115595 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Beige Solid
• Melting Point: 132-134°C; 139-144°C; 142 - 144°C; 142-144 °C(lit.); 142-144°C; 142-144°C
• Hydrophobicity(logP): 1.655

Safety Information

• Storage Condition: Refrigerator
• 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 - 362654

Packaging
5 g in glass bottle