2-Chloroethyl isocyanate
Properties
- Molecular formula
- C3H4ClNO
- Molar mass
- 105.52 g/mol
- Exact mass
- 104.9981 Da
- Melting point
- 144–145 °C
- Boiling point
- 135 °C
- logP
- 0.56Crippen estimate
- Polar surface area
- 29.4 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 2
Hazards
Danger
- H226 Flammable liquid and vapor100% of notifiers
- H301+H331 Toxic if swallowed or if inhaled73.6% of notifiers
- H301 Toxic if swallowed92.5% of notifiers
- H315 Causes skin irritation90.6% of notifiers
- H319 Causes serious eye irritation90.6% of notifiers
- H331 Toxic if inhaled84.9% of notifiers
- H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled100% of notifiers
- H335 May cause respiratory irritation90.6% of notifiers
Aggregated from 53 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
1943-83-5SMILES
O=C=NCCClInChIKey
BCMYXYHEMGPZJN-UHFFFAOYSA-NInChI
InChI=1S/C3H4ClNO/c4-1-2-5-3-6/h1-2H2Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
6 names
- Ethane, 1-chloro-2-isocyanato-
- Isocyanic acid, 2-chloroethyl ester
- Ethanol, 2-chloro-, isocyanate
- 1-Chloro-2-isocyanatoethane
- β-Chloroethylisocyanate
- NSC 87418
Work with 2-Chloroethyl isocyanate
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
3-Chloropropyl isocyanate13010-19-071 % similar
Tetramethylene diisocyanate4538-37-855 % similar
Hexamethylene diisocyanate822-06-052 % similar
Propyl isocyanate110-78-148 % similar
2-Chloroethyl isothiocyanate6099-88-348 % similar
Butyl isocyanate111-36-444 % similar
Pentyl isocyanate3954-13-042 % similar
Octadecyl isocyanate112-96-941 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.