Ethyl isothiocyanate
Properties
- Molecular formula
- C3H5NS
- Molar mass
- 87.14 g/mol
- Exact mass
- 87.0143 Da
- Density
- 0.997–1.004 g/mL
- Melting point
- −5.9 °C
- Boiling point
- 131.5 °C
- logP
- 1.11Crippen estimate
- Polar surface area
- 12.4 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 1
Hazards
Danger
- H226 Flammable liquid and vapor94.7% of notifiers
- H301 Toxic if swallowed98.2% of notifiers
- H311 Toxic in contact with skin89.5% of notifiers
- H314 Causes severe skin burns and eye damage96.5% of notifiers
- H317 May cause an allergic skin reaction10.5% of notifiers
- H330 Fatal if inhaled12.3% of notifiers
- H331 Toxic if inhaled84.2% of notifiers
- H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled89.5% of notifiers
- H400 Very toxic to aquatic life94.7% of notifiers
Aggregated from 57 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P260, P261, P262, P264, P270, P271, P272, P273, P280, P284, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P320, P321, P330, P333+P317, P342+P316, P361+P364, P362+P364, P363, P370+P378, P391, P403, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
542-85-8SMILES
CCN=C=SInChIKey
HBNYJWAFDZLWRS-UHFFFAOYSA-NInChI
InChI=1S/C3H5NS/c1-2-4-3-5/h2H2,1H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
7 names
- Ethane, isothiocyanato-
- Isothiocyanic acid, ethyl ester
- Isothiocyanatoethane
- Ethyl mustard oil
- NSC 84212
- Ethyl thioisocyanate
- 1-Isothiocyanatoethane
Work with Ethyl 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
Propyl isothiocyanate628-30-852 % similar
Butyl isothiocyanate592-82-548 % similar
Pentyl isothiocyanate629-12-946 % similar
1,4-Diisothiocyanatobutane4430-51-745 % similar
Dodecyl isothiocyanate1072-32-844 % similar
1-Isothiocyanatooctadecane2877-26-144 % similar
Tetradecyl isothiocyanate3224-48-444 % similar
Hexyl isothiocyanate4404-45-944 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.