Basic information
- Name:
Trichloroacetonitrile
- CAS No.:
545-06-2
- Molecular Structure:
- Formula:
- C2Cl3N
- Molecular Weight:
- 144.39 .
- Synonyms:
- Acetonitrile,trichloro- (8CI,9CI);2,2,2-Trichloroacetonitrile;Cyanotrichloromethane;NSC66405;Trichlorocyanomethane;Trichloromethyl cyanide;Tritox;
- EINECS:
- 208-885-7
- Density:
- 1.619 g/cm3
- Melting Point:
- -42 °C
- Boiling Point:
- 85.7 °C at 760 mmHg
- Flash Point:
- 10.5 °C
- Solubility:
- <0.1 g/100 mL at 21.5 °C in water
- Appearance:
- colorless to pale yellow liquid
- Hazard Symbols:
T, 
N- Risk Codes:
- 23/24/25-51/53
- Safety Description:
- 45-61 Details
- Transport Information:
- UN 3276 6.1/PG 3
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Chemistry
Product Name: Trichloroacetonitrile (CAS NO.545-06-2)
MF: C2Cl3N
MW: 144.39
EINECS: 208-885-7
Mol File: 545-06-2.mol
Vapor pressure: 58 mm Hg ( 20 °C)
Refractive inde: n20/D 1.441(lit.)
Storage temp. : 0-6°C
Water Solubility : <0.1 g/100 mL at 21.5 °C
Sensitive : Lachrymatory
MP: -42 °C
BP: 83-84 °C(lit.)
Density: 1.44 g/mL at 25 °C(lit.)
Index of Refraction: 1.489
Molar Refractivity: 25.74 cm3
Molar Volume: 89.1 cm3
XLogP3-AA: 2.1
H-Bond Donor: 0
H-Bond Acceptor: 1
Structure Descriptors of Trichloroacetonitrile (CAS NO.545-06-2):
IUPAC Name: 2,2,2-trichloroacetonitrile
Canonical SMILES: C(#N)C(Cl)(Cl)Cl
InChI: InChI=1S/C2Cl3N/c3-2(4,5)1-6
InChIKey: DRUIESSIVFYOMK-UHFFFAOYSA-N
Product Categories: Organics; Aliphatics; Halides; C1 to C5Specialty Synthesis; Glycosylating Reagents; Carbohydrate Synthesis; C1 to C5; Cyanides/Nitriles; Nitrogen Compounds; NitrilesVolatiles/ Semivolatiles; Alpha Sort; Chemical Class; ChloroAnalytical Standards; Halogenated; TP - TZ; T-ZAlphabetic
Uses
Trichloroacetonitrile (CAS NO.545-06-2) is used as an insecticide.
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LCLo | inhalation | 311ppm/5H (311ppm) | SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Journal of Industrial Hygiene and Toxicology. Vol. 31, Pg. 235, 1949. |
| mouse | LD50 | intravenous | 56mg/kg (56mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#06416, | |
| rabbit | LCLo | inhalation | 311ppm/5H (311ppm) | SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Journal of Industrial Hygiene and Toxicology. Vol. 31, Pg. 235, 1949. |
| rabbit | LD50 | skin | 900uL/kg (0.9mL/kg) | American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962. | |
| rat | LCLo | inhalation | 250ppm/4H (250ppm) | American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962. | |
| rat | LD50 | oral | 250mg/kg (250mg/kg) | American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962. |
Safety Profile
Safety Information of Trichloroacetonitrile (CAS NO.545-06-2):
Hazard Codes : T
,N
Risk Statements : 23/24/25-51/53
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed.
R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
Safety Statements : 45-61
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S61:Avoid release to the environment. Refer to special instructions / safety data sheets.
RIDADR : UN 3276 6.1/PG 3
WGK Germany : 3
RTECS : AM2450000
Hazard Note : Toxic/Lachrymatory
HazardClass : 8
PackingGroup : II
HS Code : 29269095
Specification
Trichloroacetonitrile , its CAS NO. is 545-06-2, the synonyms are Nitrile trichloracetique ; Trichlor-acetonitril ; Trichlormethylkyanid ; Trichloroethanenitrile ; Trichloromethyl cyanide ; Trichloromethylnitrile ; Trichlouracetonitril ; Tritox ; Acetonitrile, 2,2,2-trichloro- ; Acetonitrile, trichloro- .