tetrafluorobenzene-1,4-dicarboxylic acid

• ChemBase ID: 9581
• Molecular Formular: C8H2F4O4
• Molecular Mass: 238.0926928
• Monoisotopic Mass: 237.98892142
• SMILES: C(=O)(O)c1c(F)c(F)c(c(c1F)F)C(=O)O
• Canonical SMILES: OC(=O)c1c(F)c(F)c(c(c1F)F)C(=O)O
• InChI: InChI=1S/C8H2F4O4/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h(H,13,14)(H,15,16)
• InChIKey: WFNRNCNCXRGUKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrafluorobenzene-1,4-dicarboxylic acid
• IUPAC Traditional name: tetrafluoroterephthalic acid
• Synonyms: Tetrafluoroterephthalic acid 97%; Tetrafluorobenzene-1,4-dicarboxylic acid; Tetrafluoroterephthalic acid; 2,3,5,6-Tetrafluoro-1,4-benzenedicarboxylic acid; TETRAFLUOROTEREPHTHALIC ACID; 2,3,5,6-四氟-1,4-苯二甲酸; 四氟对苯二甲酸

Database IDs

• CAS Number: 652-36-8
• EC Number: 211-489-7
• MDL Number: MFCD00012301
• PubChem SID: 160972888; 24846642
• PubChem CID: 69549

CALCULATED PROPERTIES

• Acid pKa: 1.1790825
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.5122104
• LogD (pH = 7.4): -5.181822
• Log P: 1.8592194
• Molar Refractivity: 41.436 cm^3
• Polarizability: 14.769894 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275-277 °C (dec.)(lit.); 282-283°C; 283-284°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Linear Formula: C6F4-1,4-(CO2H)2

DETAILS

MP Biomedicals - 02156794

Purity: 97%

Sigma Aldrich - 104418

Packaging
1, 5 g in glass bottle