sec-Butyl isothiocyanate
Properties
- Molecular formula
- C5H9NS
- Molar mass
- 115.19 g/mol
- Exact mass
- 115.0456 Da
- Density
- 0.9322 g/mL (at 22 °C)
- Boiling point
- 62–63 °C (at 21 Torr)
- logP
- 1.89Crippen estimate
- Polar surface area
- 12.4 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 2
Hazards
Danger
- H226 Flammable liquid and vapor66.7% of notifiers
- H301 Toxic if swallowed66.7% of notifiers
- H314 Causes severe skin burns and eye damage66.7% of notifiers
- H315 Causes skin irritation33.3% of notifiers
- H319 Causes serious eye irritation33.3% of notifiers
- H331 Toxic if inhaled66.7% of notifiers
- H335 May cause respiratory irritation66.7% of notifiers
Aggregated from 3 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, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
4426-79-3SMILES
CCC(C)N=C=SInChIKey
TUFJIDJGIQOYFY-UHFFFAOYSA-NInChI
InChI=1S/C5H9NS/c1-3-5(2)6-4-7/h5H,3H2,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
5 names
- Butane, 2-isothiocyanato-
- Isothiocyanic acid, sec-butyl ester
- 2-Isothiocyanatobutane
- 2-Butyl isothiocyanate
- 1-Methylpropyl isothiocyanate
Work with sec-Butyl isothiocyanate
Similar compounds
2-Isothiocyanatoheptane21663-51-455 % similar
Isopropyl isothiocyanate2253-73-846 % similar
Cyclopropyl isothiocyanate56601-42-440 % similar
Cyclopentyl isothiocyanate33522-03-137 % similar
Cyclohexyl isothiocyanate1122-82-336 % similar
Ethyl isothiocyanate542-85-835 % similar
(1-Isothiocyanatoethyl)benzene32393-32-133 % similar
Propyl isothiocyanate628-30-832 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.