tetrafluorobenzene-1,2-dicarboxylic acid

• ChemBase ID: 9702
• Molecular Formular: C8H2F4O4
• Molecular Mass: 238.0926928
• Monoisotopic Mass: 237.98892142
• SMILES: c1(c(c(c(c(c1F)C(=O)O)C(=O)O)F)F)F
• Canonical SMILES: OC(=O)c1c(C(=O)O)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C8H2F4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16)
• InChIKey: YJLVXRPNNDKMMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrafluorobenzene-1,2-dicarboxylic acid
• IUPAC Traditional name: tetrafluorophthalic acid
• Synonyms: Tetrafluorophthalic acid; 3,4,5,6-Tetrafluorobenzene-1,2-dicarboxylic acid; Tetrafluorophthalic acid 98%; 2,3,5,6-TETRAFLUORO TEREPHTHALIC ACID; Tetrafluorophthalic acid; 四氟邻苯二甲酸

Database IDs

• CAS Number: 652-03-9
• EC Number: 211-483-4
• MDL Number: MFCD00002407
• Beilstein Number: 2057012
• PubChem SID: 160973009; 24859905; 24851795
• PubChem CID: 69544

CALCULATED PROPERTIES

• Acid pKa: 1.6946766
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7074773
• LogD (pH = 7.4): -4.628507
• Log P: 1.8592194
• Molar Refractivity: 41.436 cm^3
• Polarizability: 14.766486 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-154 °C(lit.); 152-154°C; 162-164°C; ca 156°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; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• 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: 90%; 97%; 98%
• Impurities: 5-10% water
• Linear Formula: C6F4-1,2-(CO2H)2

DETAILS

MP Biomedicals - 05221501

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 196800

Packaging
5 g in glass bottle

Sigma Aldrich - 332534

Packaging
5 g in glass bottle