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354-58-5

Basic Information
CAS No.: 354-58-5
Name: 1,1,1-Trichlorotrifluoroethane
Article Data: 40
Molecular Structure:
Molecular Structure of 354-58-5 (1,1,1-Trichlorotrifluoroethane)
Formula: C2Cl3F3
Molecular Weight: 187.376
Synonyms: 1,1,1-Trichloro-2,2,2-trifluoroethane;1,1,1-Trichlorotrifluoroethane;1,1,1-Trifluoro-2,2,2-trichloroethane;1,1,1-Trifluorotrichloroethane;CFC 113a;F 113a;FC 113a;Freon 113a;FreonFT;R 113a;
EINECS: 206-564-6
Density: 1.67 g/cm3
Melting Point: 14 °C
Boiling Point: 49.3 °C at 760 mmHg
Flash Point: None
Solubility: 8.7mg/L at 25℃
Appearance: clear colourless liquid
Hazard Symbols: IrritantXi, DangerousN
Risk Codes: 59
Safety: 23-24/25-61-59
PSA: 0.00000
LogP: 2.91890
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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The IUPAC name of this product is 1,1,1-Trichlorotrifluoroethane. With the CAS registry number 354-58-5, it is also named as Trichlorotrifluoroethane; Ethane, 1,1,1-trichloro-2,2,2-trifluoro-. The product's categories are CFC, refrigerants and organics. It is clear colourless liquid which is insoluble in water, soluble in chloroform, carbon tetrachloride and other organic solvents.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.91; (4)ACD/LogD (pH 7.4): 2.91; (5)ACD/BCF (pH 5.5): 96.51; (6)ACD/BCF (pH 7.4): 96.51; (7)ACD/KOC (pH 5.5): 916.59; (8)ACD/KOC (pH 7.4): 916.59; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.385; (13)Molar Refractivity: 26.28 cm3; (14)Molar Volume: 112.1 cm3; (15)Polarizability: 10.42×10-24 cm3; (16)Surface Tension: 23 dyne/cm; (17)Enthalpy of Vaporization: 26.85 kJ/mol; (18)Vapour Pressure: 314 mmHg at 25°C; (19)Exact Mass: 185.901768; (20)MonoIsotopic Mass: 185.901768; (21)Heavy Atom Count: 8.

Preparation of 1,1,1-Trichlorotrifluoroethane: Using triclene as raw materials which is gas phase fluorated by hydrogen fluoride to produce 1,1,1-trifluoro-2-tetrachloroethane, and then to light chlorination and washing, caustic washing, drying, to get crude product of 1,1,1-trifluoro-trichloroethane. Reaction equation: ClCH=CCl2+HF→CF3CH2Cl[Cl2]→CF3CCl3

Uses of 1,1,1-Trichlorotrifluoroethane: It is an inert organic solvents and it can be used as an organic fluorine fine chemicals, new pesticides and pharmaceutical raw materials. It also can be used in many organic synthesis. For example: It reacts with furfural to get 2,2-dichloro-3,3,3-trifluoro-1-(2-furyl)propan-1-ol. This reaction needs reagent Zn powder and HCl and solvent dimethylformamide at ambient temperature. The reaction time is 3 days. The yield is 95%.

When you are using this chemical, please be cautious about it as the following:
It is dangerous to the ozone layer. So people should not breathe vapour and avoid contact with skin and eyes. Refer to manufacturer / supplier for information on recovery / recycling. Avoid release to the environment. Refer to special instructions / safety data sheets.

People can use the following data to convert to the molecule structure.
1. SMILES: ClC(Cl)(Cl)C(F)(F)F;
2. InChI: InChI=1/C2Cl3F3/c3-1(4,5)2(6,7)8.

The following is the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 8600mg/kg (8600mg/kg)   European Journal of Toxicology and Environmental Hygiene. Vol. 7, Pg. 247, 1974.
rat LC50 inhalation 13pph/15M (130000ppm) BEHAVIORAL: TREMOR

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Human Toxicology. Vol. 1, Pg. 239, 1982.