tetrafluorobenzene-1,3-dicarboxylic acid

• ChemBase ID: 35107
• Molecular Formular: C8H2F4O4
• Molecular Mass: 238.0926928
• Monoisotopic Mass: 237.98892142
• SMILES: c1(c(c(c(c(c1F)F)F)C(=O)O)F)C(=O)O
• Canonical SMILES: Fc1c(F)c(C(=O)O)c(c(c1F)C(=O)O)F
• InChI: InChI=1S/C8H2F4O4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h(H,13,14)(H,15,16)
• InChIKey: PGRIMKUYGUHAKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrafluorobenzene-1,3-dicarboxylic acid
• IUPAC Traditional name: tetrafluorobenzene-1,3-dicarboxylic acid
• Synonyms: 2,4,5,6-Tetrafluoroisophthalic acid; 2,4,5,6-Tetrafluorobenzene-1,3-dicarboxylic acid; Tetrafluoroisophthalic acid; Perfluoroisophthalic acid 98%; Tetrafluoroisophthalic acid; 四氟异酞酸

Database IDs

• CAS Number: 1551-39-9
• MDL Number: MFCD00042379
• PubChem SID: 24860491; 160998414
• PubChem CID: 297552

CALCULATED PROPERTIES

• Acid pKa: 1.8703701
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.193628
• LogD (pH = 7.4): -5.1724167
• Log P: 1.8592194
• Molar Refractivity: 41.436 cm^3
• Polarizability: 14.767826 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-214 °C(lit.); 212-214°C
• Flash Point: >110°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 96%
• Linear Formula: C6F4-1,3-(CO2H)2

DETAILS

Sigma Aldrich - 337668

Packaging
1, 5 g in glass bottle