tetrafluorobenzene-1,4-diol

• ChemBase ID: 9580
• Molecular Formular: C6H2F4O2
• Molecular Mass: 182.0724928
• Monoisotopic Mass: 181.99909218
• SMILES: c1(c(c(c(c(c1F)O)F)F)O)F
• Canonical SMILES: Oc1c(F)c(F)c(c(c1F)F)O
• InChI: InChI=1S/C6H2F4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H
• InChIKey: ZSDAMBJDFDRLSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrafluorobenzene-1,4-diol
• IUPAC Traditional name: tetrafluorobenzene-1,4-diol
• Synonyms: Tetrafluorohydroquinone; Tetrafluorobenzene-1,4-diol; 1,4-Dihydroxy-2,3,5,6-tetrafluorobenzene; Tetrafluorohydroquinone; Perfluorobenzene-1,4-diol 98%; 2,3,5,6-Tetrafluorohydroquinone; 四氟喹酮; 2,3,5,6-四氟对苯二酚

Database IDs

• CAS Number: 771-63-1
• EC Number: 212-237-9
• MDL Number: MFCD00002340
• PubChem SID: 24846641; 160972887
• PubChem CID: 69870

CALCULATED PROPERTIES

• Acid pKa: 6.17979
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8551408
• LogD (pH = 7.4): 0.6592519
• Log P: 1.9369229
• Molar Refractivity: 30.8854 cm^3
• Polarizability: 11.091209 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-170°C; 168-170°C; 172-174 °C(lit.); 172-174°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: C6F4-1,4-(OH)2

DETAILS

Sigma Aldrich - 104361

Packaging
5 g in glass bottle