tetrachlorobenzene-1,4-diol

• ChemBase ID: 111329
• Molecular Formular: C6H2Cl4O2
• Molecular Mass: 247.89088
• Monoisotopic Mass: 245.88089002
• SMILES: Oc1c(Cl)c(Cl)c(O)c(Cl)c1Cl
• Canonical SMILES: Oc1c(Cl)c(Cl)c(c(c1Cl)Cl)O
• InChI: InChI=1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H
• InChIKey: STOSPPMGXZPHKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrachlorobenzene-1,4-diol
• IUPAC Traditional name: tetrachlorohydroquinone
• Synonyms: TETRACHLOROHYDROQUINONE; 2,3,5,6-Tetrachloro-1,4-benzenediol; Tetrachlorohydroquinone; 2,3,5,6-四氯-1,4-苯二酚; 四氯氰醌

Database IDs

• CAS Number: 87-87-6
• EC Number: 201-779-1
• MDL Number: MFCD00041748
• PubChem SID: 24897397; 162096771
• PubChem CID: 66603

CALCULATED PROPERTIES

• Acid pKa: 5.583781
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.520979
• LogD (pH = 7.4): 1.800172
• Log P: 3.7822938
• Molar Refractivity: 49.239 cm^3
• Polarizability: 19.50959 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: MX7700000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: analytical standard
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C6H2Cl4O2

DETAILS

MP Biomedicals - 05218651

MP Biomedicals Rare Chemical collection