2,3,4,5-tetrafluoro-6-nitrobenzoic acid

• ChemBase ID: 97460
• Molecular Formular: C7HF4NO4
• Molecular Mass: 239.0807528
• Monoisotopic Mass: 238.9841704
• SMILES: OC(=O)c1c(c(c(c(c1F)F)F)F)[N+](=O)[O-]
• Canonical SMILES: OC(=O)c1c(F)c(F)c(c(c1[N+](=O)[O-])F)F
• InChI: InChI=1S/C7HF4NO4/c8-2-1(7(13)14)6(12(15)16)5(11)4(10)3(2)9/h(H,13,14)
• InChIKey: JQGBMYKEWLSLCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrafluoro-6-nitrobenzoic acid
• IUPAC Traditional name: 2,3,4,5-tetrafluoro-6-nitrobenzoic acid
• Synonyms: 2,3,4,5-Tetrafluoro-6-nitrobenzoic acid; 6-Nitro-2,3,4,5-tetrafluorobenzoic acid; 2-Nitro-3,4,5,6-tetrafluorobenzoic acid; 2,3,4,5-Tetrafluoro-6-nitrobenzoic acid; 2,3,4,5-四氟-6-硝基苯甲酸

Database IDs

• CAS Number: 16583-08-7
• MDL Number: MFCD02093916
• PubChem SID: 24877562; 162084067
• PubChem CID: 2733983

CALCULATED PROPERTIES

• Acid pKa: 0.35339415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3774878
• LogD (pH = 7.4): -1.387715
• Log P: 2.1416206
• Molar Refractivity: 40.5003 cm^3
• Polarizability: 14.405235 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-141 °C(lit.); 137-141°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%
• Linear Formula: O2NC6F4CO2H

DETAILS

Sigma Aldrich - 535532

Packaging
25 g in glass bottle