1,1,2,2-tetrachloroethane; phenol

• ChemBase ID: 152202
• Molecular Formular: C8H8Cl4O
• Molecular Mass: 261.96052
• Monoisotopic Mass: 259.9329256
• SMILES: c1ccc(cc1)O.C(C(Cl)Cl)(Cl)Cl
• Canonical SMILES: ClC(C(Cl)Cl)Cl.Oc1ccccc1
• InChI: InChI=1S/C6H6O.C2H2Cl4/c7-6-4-2-1-3-5-6;3-1(4)2(5)6/h1-5,7H;1-2H
• InChIKey: SLJYHQQNQRQZDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2-tetrachloroethane; phenol
• IUPAC Traditional name: 1,1,2,2-tetrachloroethane; phenol
• Synonyms: 1,1,2,2-Tetrachloroethane - phenol mixture; Phenol - 1,1,2,2-tetrachloroethane mixture; 1,1,2,2-四氯乙烷 - 苯酚混合物; 苯酚 - 1,1,2,2-四氯乙烷混合物

Database IDs

• MDL Number: MFCD00236639
• PubChem SID: 162246347
• PubChem CID: 22661670

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 10.01615
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6696674
• LogD (pH = 7.4): 1.6686368
• Log P: 1.6696805
• Molar Refractivity: 28.0389 cm^3
• Polarizability: 10.938309 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 25-26/27-34-48/20/21/22-51/53-68
• Safety Statements: 26-28-36/37/39-45-61
• GHS Pictograms: GHS05; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H310-H314-H330-H341-H373-H411
• GHS Precautionary statements: P260-P273-P280-P284-P301 + P310-P302 + P350
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 2

Product Information

• Impurities: 39.5-40.5 g/mL tetrachloroethane (GC); 59.5-60.5 wt. % phenol (GC)

DETAILS

Sigma Aldrich - 33514

Caution
Restricted to professional users. Attention - Avoid exposure - obtain special instructions before use.