tetrachlorobenzene-1,2-diol

• ChemBase ID: 156998
• Molecular Formular: C6H2Cl4O2
• Molecular Mass: 247.89088
• Monoisotopic Mass: 245.88089002
• SMILES: c1(c(c(c(c(c1Cl)Cl)Cl)Cl)O)O
• Canonical SMILES: Oc1c(O)c(Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C6H2Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H
• InChIKey: RRBMVWQICIXSEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrachlorobenzene-1,2-diol
• IUPAC Traditional name: tetrachlorocatechol
• Synonyms: Tetrachlorocatechol; 3,4,5,6-Tetrachlorobenzene-1,2-diol; 四氯邻苯二酚

Database IDs

• CAS Number: 1198-55-6
• MDL Number: MFCD00002190
• PubChem SID: 162251135
• PubChem CID: 14537

CALCULATED PROPERTIES

• Acid pKa: 6.303251
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7194128
• LogD (pH = 7.4): 2.6923337
• Log P: 3.7822938
• Molar Refractivity: 49.239 cm^3
• Polarizability: 19.496843 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-195 °C(lit.)

Safety Information

• RTECS: UX2449000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥95.0% (HPLC); 95+%
• Grade: technical
• Linear Formula: C6Cl4-1,2-(OH)2