Propyl isothiocyanate
Properties
- Molecular formula
- C4H7NS
- Molar mass
- 101.17 g/mol
- Exact mass
- 101.0299 Da
- Boiling point
- 153 °C
- logP
- 1.50Crippen estimate
- Polar surface area
- 12.4 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 2
Hazards
Danger
- H225 Highly Flammable liquid and vapor87.2% of notifiers
- H226 Flammable liquid and vapor10.6% of notifiers
- H302 Harmful if swallowed97.9% of notifiers
- H312 Harmful in contact with skin95.7% of notifiers
- H314 Causes severe skin burns and eye damage97.9% of notifiers
- H332 Harmful if inhaled97.9% of notifiers
- H335 May cause respiratory irritation89.4% of notifiers
Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
628-30-8SMILES
CCCN=C=SInChIKey
KKASGUHLXWAKEZ-UHFFFAOYSA-NInChI
InChI=1S/C4H7NS/c1-2-3-5-4-6/h2-3H2,1H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
4 names
- Propane, 1-isothiocyanato-
- Isothiocyanic acid, propyl ester
- 1-Isothiocyanatopropane
- n-Propyl isothiocyanate
Work with Propyl 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
Butyl isothiocyanate592-82-571 % similar
Pentyl isothiocyanate629-12-968 % similar
Dodecyl isothiocyanate1072-32-865 % similar
1-Isothiocyanatooctadecane2877-26-165 % similar
Tetradecyl isothiocyanate3224-48-465 % similar
Hexyl isothiocyanate4404-45-965 % similar
Heptyl isothiocyanate4426-83-965 % similar
1-Isothiocyanatooctane4430-45-965 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.