1,1,1-trichloro-2,2,2-trifluoroethane

• ChemBase ID: 10761
• Molecular Formular: C2Cl3F3
• Molecular Mass: 187.3756096
• Monoisotopic Mass: 185.9017677
• SMILES: C(C(F)(F)F)(Cl)(Cl)Cl
• Canonical SMILES: FC(C(Cl)(Cl)Cl)(F)F
• InChI: InChI=1S/C2Cl3F3/c3-1(4,5)2(6,7)8
• InChIKey: BOSAWIQFTJIYIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trichloro-2,2,2-trifluoroethane
• IUPAC Traditional name: trichlorotrifluoroethane
• Synonyms: 1,1,1-Trichlorotrifluoroethane; CFC-113a; 1,1,1-Trichlorotrifluoroethane; 1,1,1-三氯三氟乙烷

Database IDs

• CAS Number: 354-58-5
• EC Number: 206-564-6
• MDL Number: MFCD00000797
• Beilstein Number: 1699455
• PubChem SID: 160974068
• PubChem CID: 9635

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7017772
• LogD (pH = 7.4): 2.7017772
• Log P: 2.7017772
• Molar Refractivity: 27.3736 cm^3
• Polarizability: 10.209447 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 13-14 °C(lit.); 14°C
• Boiling Point: 45.7°C; 46 °C(lit.)
• Density: 1.579; 1.579 g/mL at 25 °C(lit.)
• Refractive Index: 1.3599; n20/D 1.3599(lit.)
• Vapor Pressure: 5.8 psi ( 20 °C)

Safety Information

• Storage Warning: IRRITANT, OZONE DEPLETER
• RTECS: KJ3975000
• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 3
• Risk Statements: 59
• Safety Statements: 59
• TSCA Listed: true
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 99%
• Linear Formula: Cl3CCF3

DETAILS

Sigma Aldrich - 130400

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