2,3,4,5-tetrafluorobenzoic acid

• ChemBase ID: 8037
• Molecular Formular: C7H2F4O2
• Molecular Mass: 194.0831928
• Monoisotopic Mass: 193.99909218
• SMILES: O=C(O)c1cc(F)c(c(c1F)F)F
• Canonical SMILES: OC(=O)c1cc(F)c(c(c1F)F)F
• InChI: InChI=1S/C7H2F4O2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,(H,12,13)
• InChIKey: SFKRXQKJTIYUAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrafluorobenzoic acid
• IUPAC Traditional name: 2,3,4,5-tetrafluorobenzoic acid
• Synonyms: 2,3,4,5-Tetrafluorobenzoic acid 99%; 2,3,4,5-Tetrafluorobenzoic acid; 2,3,4,5-Tetrafluorobenzoic acid; perfluorobenzoic acid; Pentafluorobenzoic acid; 2,3,4,5-四氟苯甲酸

Database IDs

• CAS Number: 1201-31-6; 602-94-8
• EC Number: 000-000-0
• MDL Number: MFCD00009613
• Beilstein Number: 2052670
• PubChem SID: 160971344; 24859577
• PubChem CID: 24898625; 297549
• Wikipedia Title: Pentafluorobenzoic_acid

CALCULATED PROPERTIES

• Acid pKa: 2.846471
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3986012
• LogD (pH = 7.4): -1.2885838
• Log P: 2.2016366
• Molar Refractivity: 34.1798 cm^3
• Polarizability: 12.170589 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: very soluble in water
• Apperance: White crystalline powder
• Melting Point: 100-102; 85-87 °C(lit.); 85-87°C; 85-87°C
• Boiling Point: 220
• Flash Point: 87
• Density: 1.942 g/cm^3
• pKa: 1.60

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: Drug
• 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
• Main Hazard: Danger, toxic
• NFPA704:
  

  0

  2

  0
• 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: 98%; 98+%; 99%
• Linear Formula: HC6F4CO2H

DETAILS

Sigma Aldrich - 326267

Packaging
25 g in poly bottle