1-Isothiocyanatooctane
Properties
- Molecular formula
- C9H17NS
- Molar mass
- 171.30 g/mol
- Exact mass
- 171.1082 Da
- Boiling point
- 123 °C (at 12 Torr)
- logP
- 3.45Crippen estimate
- Polar surface area
- 12.4 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 7
Hazards
Danger
- H301 Toxic if swallowed91.1% of notifiers
- H312+H332 Harmful in contact with skin or if inhaled88.9% of notifiers
- H312 Harmful in contact with skin95.6% of notifiers
- H314 Causes severe skin burns and eye damage97.8% of notifiers
- H332 Harmful if inhaled95.6% of notifiers
Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P260, P261, P264, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, P501
Identifiers
CAS number
4430-45-9SMILES
CCCCCCCCN=C=SInChIKey
YEZHGQZHWKJPCM-UHFFFAOYSA-NInChI
InChI=1S/C9H17NS/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
5 names
- Octane, 1-isothiocyanato-
- Isothiocyanic acid, octyl ester
- Octyl isothiocyanate
- n-Octyl isothiocyanate
- 1-Octyl isothiocyanate
Work with 1-Isothiocyanatooctane
Similar compounds
Dodecyl isothiocyanate1072-32-8100 % similar
1-Isothiocyanatooctadecane2877-26-1100 % similar
Tetradecyl isothiocyanate3224-48-4100 % similar
Hexyl isothiocyanate4404-45-9100 % similar
Heptyl isothiocyanate4426-83-9100 % 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.