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

• ChemBase ID: 107182
• Molecular Formular: C2Cl3F3
• Molecular Mass: 187.3756096
• Monoisotopic Mass: 185.9017677
• SMILES: FC(F)(Cl)C(F)(Cl)Cl
• Canonical SMILES: FC(C(Cl)(F)F)(Cl)Cl
• InChI: InChI=1S/C2Cl3F3/c3-1(4,6)2(5,7)8
• InChIKey: AJDIZQLSFPQPEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2-trichloro-1,2,2-trifluoroethane
• IUPAC Traditional name: 1,1,2-trichlorotrifluoroethane
• Synonyms: Genetron® 113; 1,1,2-Trichloro-1,2,2-trifluoroethane; 1,1,2-Trichloro-trifluoroethane; 1,1,2-Trichlorotrifluoroethane; 1,1,2-TRICHLOROTRIFLUOROETHANE; 1,1,2-Trichloro-1,2,2-trifluoroethane; CFC-113; Freon 113; Frigen 113 TR; 1,1,2-Trichloro-1,2,2-trifluoroethane; 1,1,2-三氯-1,2,2-三氟乙烷; 1,1,2-三氯三氟乙烷; 1,1,2-三氟三氯乙烷; 1,2,2-三氟-1,1,2-三氯乙烷; 1,1,2-三氯-1,2,2-三氟乙烷

Database IDs

• CAS Number: 76-13-1
• EC Number: 200-936-1
• MDL Number: MFCD00000782
• Beilstein Number: 1740335
• PubChem SID: 162093008; 24868316; 24861648; 24861610
• PubChem CID: 6428
• CHEMBL: 478511
• Chemspider ID: 6188
• Unique Ingredient Identifier: 0739N04X3A
• Wikipedia Title: 1,1,2-Trichloro-1,2,2-trifluoroethane

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: 10.218857 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 170mg/l in water
• Apperance: APHA: ≤10
• Melting Point: -35 °C(lit.); -35°C
• Boiling Point: 47.6°C; 47.7°C; 47-48 °C; 47-48 °C(lit.)
• Auto Ignition Point: 1256 °F
• Density: 1.57 g/mL at 25 °C(lit.); 1.58 g/ml
• Refractive Index: n20/D 1.358(lit.); n20/D 1.359
• Vapor Pressure: 18.81 psi ( 55 °C); 5.5 psi ( 20 °C); 5.69 psi ( 20 °C)
• Vapor Density: 2.39 (vs air); 6.5 (vs air)
• Absorption Wavelength: λ: 231 nm Amax: 1.00; λ: 240 nm Amax: 0.20; λ: 260-400 nm Amax: 0.01
• Transmittance: 235 nm, ≥20%; 235 nm, ≥25%; 245 nm, ≥80%; 250 nm, ≥85%; 260 nm, ≥98%; 265 nm, ≥98%

Safety Information

• RTECS: KJ4000000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53-59; R:58-36/37/38
• Safety Statements: 59-61; S:9-20-25-26-37/39-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H411-H420
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3082 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.5% (GC); ≥99.7% (GC); ≥99.8%; ≥99.9%; ≥99.9% (GC); 99%; 99.8%
• Grade: ACS reagent; analytical standard; anhydrous; CHROMASOLV®; for HPLC; HPLC grade; puriss. p.a.; ReagentPlus®; SPECTRANAL™
• Suitability: passes test for IR spectroscopy; passes test for NMR
• Evaporation Residue: <0.0005%; ≤0.0005%; ≤0.001%
• Impurities: <0.002% water; <0.005% water(100 mL pkg); <0.010% water; ≤0.0005% non-volatile matter; ≤0.001% free acid (as CH3COOH); ≤0.005% water (Karl Fischer); ≤0.01% water
• Cation Traces: Al: ≤0.5 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.1 mg/kg; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤0.5 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• Shelf Life: (limited shelf life, expiry date on the label)
• λ: H2O reference
• Acid Value: ≤0.0003 meq/g
• Linear Formula: ClCF2CCl2F

DETAILS

MP Biomedicals - 05202854

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 240508

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Packaged under nitrogen in Sure/Seal™ bottles
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SPECTRANAL is a trademark of Sigma-Aldrich Laborchemikalien GmbH

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Other Notes
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Packaging
1, 6×1, 2.5 L in glass bottle
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Genetron is a registered trademark of Honeywell International Inc.