Hexyl isothiocyanate
Properties
- Molecular formula
- C7H13NS
- Molar mass
- 143.25 g/mol
- Exact mass
- 143.0769 Da
- Melting point
- 83 °C
- Boiling point
- 210 °C
- logP
- 2.67Crippen estimate
- Polar surface area
- 12.4 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 5
Hazards
Danger
- H301 Toxic if swallowed89.1% of notifiers
- H302 Harmful if swallowed10.9% of notifiers
- H311 Toxic in contact with skin89.1% of notifiers
- H312 Harmful in contact with skin10.9% of notifiers
- H314 Causes severe skin burns and eye damage10.9% of notifiers
- H315 Causes skin irritation89.1% of notifiers
- H319 Causes serious eye irritation89.1% of notifiers
- H331 Toxic if inhaled89.1% of notifiers
- H332 Harmful if inhaled10.9% of notifiers
- H335 May cause respiratory irritation89.1% of notifiers
Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P363, P403+P233, P405, P501
Identifiers
CAS number
4404-45-9SMILES
CCCCCCN=C=SInChIKey
WXYAXKKXIGHXDS-UHFFFAOYSA-NInChI
InChI=1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
5 names
- Hexane, 1-isothiocyanato-
- Isothiocyanic acid, hexyl ester
- 1-Isothiocyanatohexane
- n-Hexyl isothiocyanate
- 1-Hexyl isothiocyanate
Work with Hexyl 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
Dodecyl isothiocyanate1072-32-8100 % similar
1-Isothiocyanatooctadecane2877-26-1100 % similar
Tetradecyl isothiocyanate3224-48-4100 % similar
Heptyl isothiocyanate4426-83-9100 % similar
1-Isothiocyanatooctane4430-45-9100 % similar
Pentyl isothiocyanate629-12-995 % similar
Butyl isothiocyanate592-82-582 % similar
1,4-Diisothiocyanatobutane4430-51-767 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.