4-fluoro-3-nitrobenzoic acid

• ChemBase ID: 7387
• Molecular Formular: C7H4FNO4
• Molecular Mass: 185.1093632
• Monoisotopic Mass: 185.01243583
• SMILES: c1c(c(cc(c1)C(=O)O)[N+](=O)[O-])F
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1F)C(=O)O
• InChI: InChI=1S/C7H4FNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)
• InChIKey: BOJWTAQWPVBIPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-nitrobenzoic acid
• IUPAC Traditional name: 4-fluoro-3-nitrobenzoic acid
• Synonyms: 3-Nitro-4-fluorobenzoic acid; NSC 10311; 4-Fluoro-3-nitrobenzoic acid; 4-Fluoro-3-nitrobenzoic acid; 5-Carboxy-2-fluoronitrobenzene; 4-氟-3-硝基苯甲酸

Database IDs

• CAS Number: 453-71-4
• EC Number: 207-221-3
• MDL Number: MFCD00007058
• Beilstein Number: 2107562
• PubChem SID: 24859766; 160970694; 24894848
• PubChem CID: 67987

CALCULATED PROPERTIES

• Acid pKa: 3.6678848
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.116314225
• LogD (pH = 7.4): -1.604613
• Log P: 1.7135148
• Molar Refractivity: 39.8511 cm^3
• Polarizability: 14.51101 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: Beige Solid
• Melting Point: 119.5-121°C; 121-126°C; 121-128°C; 122-124°C; 123-126 °C(lit.)
• Boiling Point: 92°C/15mm; 92°C/15mm

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; 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: ~99%; 97%; 98%
• Linear Formula: FC6H3(NO2)CO2H

DETAILS

Sigma Aldrich - 329045

Packaging
25 g in poly bottle
5 g in glass bottle