Trichloroacetonitrile
Properties
- Molecular formula
- C2Cl3N
- Molar mass
- 144.38 g/mol
- Exact mass
- 142.9096 Da
- Density
- 1.44 g/mL (at 25 °C)
- Melting point
- −42 °C
- Boiling point
- 85.7 °C
- Flash point
- 195 °C (closed cup)
- Water solubility
- < 1 g/L (21.5 °C)
- logP
- 1.88Crippen estimate
- Polar surface area
- 23.8 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 0
Hazards
Danger
- H301 Toxic if swallowedAcute toxicity, oral
- H311 Toxic in contact with skinAcute toxicity, dermal
- H331 Toxic if inhaledAcute toxicity, inhalation
- H411 Toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard
Harmonised EU classification (CLP Annex VI, index 608-002-00-9), via PubChem.
Precautionary statements
P261, P262, P264, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P391, P403+P233, P405, P501
Identifiers
CAS number
545-06-2SMILES
N#CC(Cl)(Cl)ClInChIKey
DRUIESSIVFYOMK-UHFFFAOYSA-NInChI
InChI=1S/C2Cl3N/c3-2(4,5)1-6Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
9 names
- Acetonitrile, 2,2,2-trichloro-
- Acetonitrile, trichloro-
- 2,2,2-Trichloroacetonitrile
- Trichloromethyl cyanide
- Tritox
- Cyanotrichloromethane
- Trichlorocyanomethane
- NSC 66405
- Cl3CCN
Work with Trichloroacetonitrile
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
2,2-Dichloropropanedinitrile13063-43-950 % similar
Oxiranetetracarbonitrile3189-43-333 % similar
Trifluoroacetonitrile353-85-533 % similar
Pivalonitrile630-18-233 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.