Methyl isothiocyanate
Properties
- Molecular formula
- C2H3NS
- Molar mass
- 73.11 g/mol
- Exact mass
- 72.9986 Da
- Density
- 1.0691 g/mL (at 37 °C)
- Melting point
- 36 °C
- Boiling point
- 119 °C
- pKa
- 12.3
- Flash point
- 35 °C (closed cup)
- logP
- 0.72Crippen estimate
- Polar surface area
- 12.4 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 0
Hazards
Danger
- H301 Toxic if swallowedAcute toxicity, oral
- H314 Causes severe skin burns and eye damageSkin corrosion/irritation
- H317 May cause an allergic skin reactionSensitization, Skin
- H331 Toxic if inhaledAcute toxicity, inhalation
- H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
- H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard
Harmonised EU classification (CLP Annex VI), via PubChem.
Precautionary statements
P260, P261, P264, P270, P271, P272, P273, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P333+P317, P362+P364, P363, P391, P403+P233, P405, P501
Identifiers
CAS number
556-61-6SMILES
CN=C=SInChIKey
LGDSHSYDSCRFAB-UHFFFAOYSA-NInChI
InChI=1S/C2H3NS/c1-3-2-4/h1H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
17 names · show all
- Methyl mustard
- Methane, isothiocyanato-
- Isothiocyanic acid, methyl ester
- Isothiocyanatomethane
- WN 12
- Methyl mustard oil
- Morton EP-161E
- Trapex
- Trapexide
- Tropex
- Methyl thioisocyanate
- MIT
- Methyl isothiocyanide
- MIT (pesticide)
- Trapex (soil fumigant)
- Capparin
- Isothocyanatomethane
Reactions
Work with Methyl isothiocyanate
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
Isopropyl isothiocyanate2253-73-835 % similar
Trimethylsilyl isothiocyanate2290-65-535 % similar
Ethyl isothiocyanate542-85-835 % similar
tert-Butyl isothiocyanate590-42-135 % similar
Methyl isocyanate624-83-933 % similar
Propyl isothiocyanate628-30-832 % similar
Isobutyl isothiocyanate591-82-230 % similar
1,4-Diisothiocyanatobutane4430-51-730 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds