1,1,2-trichloroethane

• ChemBase ID: 88847
• Molecular Formular: C2H3Cl3
• Molecular Mass: 133.40422
• Monoisotopic Mass: 131.93003314
• SMILES: ClC(CCl)Cl
• Canonical SMILES: ClCC(Cl)Cl
• InChI: InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2
• InChIKey: UBOXGVDOUJQMTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2-trichloroethane
• IUPAC Traditional name: 1,1, 2-trichloroethane
• Synonyms: 1,1,2-Trichloroethane; 1,1,2-Trichloroethane; 1,1,2-TCA; vinyl trichloride; beta-trichloroethane; 1,1,2-三氯乙烷

Database IDs

• CAS Number: 79-00-5
• EC Number: 201-166-9
• MDL Number: MFCD00000852
• Beilstein Number: 1731726
• PubChem SID: 24845354; 162075745; 24872028; 24869987; 24870333
• PubChem CID: 6574
• CHEBI ID: 36018
• CHEMBL: 43882
• Chemspider ID: 6326
• KEGG ID: C19536
• Unique Ingredient Identifier: 28E9ERN9WU
• Wikipedia Title: 1,1,2-Trichloroethane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.169205
• LogD (pH = 7.4): 2.169205
• Log P: 2.169205
• Molar Refractivity: 25.7097 cm^3
• Polarizability: 10.131286 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -37 °C; -37°C
• Boiling Point: 110-115 °C; 110-115 °C(lit.); 110-115°C
• Flash Point: 114°C
• Density: 1.43; 1.435 g/cm3; 1.435 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.471(lit.); n20/D 1.472

Safety Information

• Storage Warning: Carcinogenic/Harmful
• RTECS: KJ3150000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-40-66
• Safety Statements: 36/37; 9-36/37-46
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• NFPA704:
  

  1

  3
• GHS Hazard statements: H302-H312-H332-H351
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.

Product Information

• Purity: ≥99.8% (GC); 97%
• Grade: analytical standard; analytical standard, for environmental analysis; puriss. p.a.; standard for GC
• Packaging: ampule of 5000 mg
• Contains: ≥3% 2-propanol as stabilizer
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: ClCH2CHCl2

DETAILS

Sigma Aldrich - 466212

Packaging
1 L in glass bottle
25, 250 mL in glass bottle