1,1,1-trichloroethane

• ChemBase ID: 125083
• Molecular Formular: C2H3Cl3
• Molecular Mass: 133.40422
• Monoisotopic Mass: 131.93003314
• SMILES: ClC(Cl)(Cl)C
• Canonical SMILES: CC(Cl)(Cl)Cl
• InChI: InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3
• InChIKey: UOCLXMDMGBRAIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trichloroethane
• IUPAC Traditional name: α-T
• Synonyms: methyl chloroform; chlorothenm; Solvent 111, Genklenm; R-140a; 1,1,1-Trichloroethane; ‘Chlorothene’; Methylchloroform; 1,1,1-Trichloroethane; 偏三氯乙烷; 甲基氯仿; 1,1,1-三氯乙烷

Database IDs

• CAS Number: 71-55-6
• EC Number: 200-756-3
• MDL Number: MFCD00000806
• Beilstein Number: 1731614
• PubChem SID: 24845355; 24865130; 24858006; 162219433; 24854114
• PubChem CID: 6278
• CHEBI ID: 36015
• CHEMBL: 16080
• Chemspider ID: 6042
• KEGG ID: C18246
• Unique Ingredient Identifier: 113C650IR1
• Wikipedia Title: 1,1,1-Trichloroethane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.0759518
• LogD (pH = 7.4): 2.0759518
• Log P: 2.0759518
• Molar Refractivity: 26.2173 cm^3
• Polarizability: 10.150842 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: insoluble in water
• Apperance: APHA: ≤10; Colorless liquid
• Melting Point: -33°C; -35 °C(lit.)
• Boiling Point: 72-75 °C; 74°C; 74-76 °C(lit.)
• Auto Ignition Point: 998 °F
• Density: 1.32 g/cm^3; 1.336 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.4366(lit.); n20/D 1.438
• Vapor Pressure: 100 mmHg ( 20 °C)
• Vapor Density: 4.6 (vs air)

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2831
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20-36/38-59; 20-59; R19 R20 R40 R59 R66
• Safety Statements: 24/25-26-59-61; 24/25-59-61; S9 S16 S24 S25 S46 S59 S61
• GHS Pictograms: GHS07
• GHS Signal Word: Danger; Warning
• Main Hazard: Irritant to the upper respiratory tract. Causes severe irritation and swelling to eyes.
• NFPA704:
  

  1

  3

  1
• Explode Limits: 7.5-15 %, 25 °F
• GHS Hazard statements: H315-H319-H332-H420; H332
• GHS Precautionary statements: P273-P501; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2831 6.1/PG 3
• Supplemental Hazard Statements: Hazardous to the ozone layer.

Product Information

• Purity: ≥99%; ≥99.5%; ≥99.8% (GC); 98.5-101.0% CH3CCl3 + active additives basis
• Grade: ACS reagent; analytical standard; anhydrous; ReagentPlus®
• Evaporation Residue: <0.0003%; ≤0.001%
• Impurities: <0.005% water; ≤0.0003 meq/g Titr. acid; ≤0.10% water
• Contains: 0.05% low alkyl epoxide as stabilizer
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: Cl3CCH3

DETAILS

Sigma Aldrich - 235571

Application
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Legal Information
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Sigma Aldrich - 298999

Application
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Sigma Aldrich - 02669

Other Notes
Sales restrictions may apply

Sigma Aldrich - 402877

Application
Please view www.aldrich.com/epaods regarding the EPA′s request for application information of Ozone Depleting Substances