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

• ChemBase ID: 57333
• Molecular Formular: C8H4F4O2
• Molecular Mass: 208.1097728
• Monoisotopic Mass: 208.01474225
• SMILES: C(=O)(O)c1c(F)c(F)c(c(c1F)F)C
• Canonical SMILES: Fc1c(C)c(F)c(c(c1F)C(=O)O)F
• InChI: InChI=1S/C8H4F4O2/c1-2-4(9)6(11)3(8(13)14)7(12)5(2)10/h1H3,(H,13,14)
• InChIKey: COOULIOYEXBFDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetrafluoro-4-methylbenzoic acid
• IUPAC Traditional name: 2,3,5,6-tetrafluoro-4-methylbenzoic acid
• Synonyms: 2,3,5,6-Tetrafluoro-p-toluic acid; 4-Carboxy-2,3,5,6-tetrafluorotoluene; 2,3,5,6-Tetrafluoro-p-toluic acid; 4-Methyl-2,3,5,6-tetrafluorobenzoic acid; 2,3,5,6-Tetrafluoro-4-methylbenzoic acid; 2,3,5,6-四氟-4-甲基苯甲酸

Database IDs

• CAS Number: 652-32-4
• MDL Number: MFCD00012302
• PubChem SID: 24858203; 162062096
• PubChem CID: 69548

CALCULATED PROPERTIES

• Acid pKa: 2.144441
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.41796958
• LogD (pH = 7.4): -0.8063278
• Log P: 2.7150578
• Molar Refractivity: 39.221 cm^3
• Polarizability: 13.8484125 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-175 °C(lit.); 173-175°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• 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: 98%
• Linear Formula: CH3C6F4CO2H

DETAILS

Sigma Aldrich - 301647

Packaging
1, 5 g in glass bottle