tetrafluorobenzene-1,3-diol hydrate

• ChemBase ID: 136986
• Molecular Formular: C6H4F4O3
• Molecular Mass: 200.0877728
• Monoisotopic Mass: 200.00965687
• SMILES: c1(c(c(c(c(c1F)F)F)O)F)O.O
• Canonical SMILES: Oc1c(F)c(O)c(c(c1F)F)F.O
• InChI: InChI=1S/C6H2F4O2.H2O/c7-1-2(8)5(11)4(10)6(12)3(1)9;/h11-12H;1H2
• InChIKey: JQBCACBTHCKSNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrafluorobenzene-1,3-diol hydrate
• IUPAC Traditional name: tetrafluorobenzene-1,3-diol hydrate
• Synonyms: Tetrafluororesorcinol hydrate; 四氟间苯二酚 水合物

Database IDs

• CAS Number: 207738-03-2
• MDL Number: MFCD00192474
• PubChem SID: 162231253
• PubChem CID: 43833932

CALCULATED PROPERTIES

• Acid pKa: 6.391322
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8846828
• LogD (pH = 7.4): 0.75663453
• Log P: 1.9369229
• Molar Refractivity: 30.8854 cm^3
• Polarizability: 11.091361 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-88 °C(lit.)
• Boiling Point: 217-218 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• 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: 99%
• Linear Formula: C6F4-1,3-(OH)2·xH2O