Chloromethyl thiocyanate
Properties
- Molecular formula
- C2H2ClNS
- Molar mass
- 107.56 g/mol
- Exact mass
- 106.9596 Da
- Density
- 1.37 g/mL (at 20 °C)
- Boiling point
- 185 °C
- logP
- 1.40Crippen estimate
- Polar surface area
- 23.8 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 1
Hazards
Danger
- H301 Toxic if swallowed13% of notifiers
- H302 Harmful if swallowed87% of notifiers
- H311 Toxic in contact with skin10.9% of notifiers
- H312 Harmful in contact with skin87% of notifiers
- H315 Causes skin irritation13% of notifiers
- H319 Causes serious eye irritation13% of notifiers
- H330 Fatal if inhaled10.9% of notifiers
- H332 Harmful if inhaled87% of notifiers
- H335 May cause respiratory irritation13% of notifiers
Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
3268-79-9SMILES
N#CSCClInChIKey
UXUCVNXUWOLPRU-UHFFFAOYSA-NInChI
InChI=1S/C2H2ClNS/c3-1-5-2-4/h1H2Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
4 names
- Thiocyanic acid, chloromethyl ester
- (Chloromethyl)thiocyanogen
- 1-Chloro-1-thiocyanomethane
- NSC 96962
Work with Chloromethyl thiocyanate
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
Methylene bis(thiocyanate)6317-18-650 % similar
Ethyl thiocyanate542-90-543 % similar
Butyl thiocyanate628-83-136 % similar
Methyl thiocyanate556-64-935 % similar
Tropeolin3012-37-135 % similar
Pentyl thiocyanate32446-40-535 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.