Cyclohexyl isothiocyanate
Properties
- Molecular formula
- C7H11NS
- Molar mass
- 141.23 g/mol
- Exact mass
- 141.0612 Da
- Density
- 1.0339 g/mL (at 20 °C)
- Melting point
- 85 °C
- Boiling point
- 220 °C
- logP
- 2.42Crippen estimate
- Polar surface area
- 12.4 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 1
Hazards
Danger
- H302 Harmful if swallowed14.6% of notifiers
- H312 Harmful in contact with skin12.5% of notifiers
- H314 Causes severe skin burns and eye damage97.9% of notifiers
- H317 May cause an allergic skin reaction87.5% of notifiers
- H318 Causes serious eye damage85.4% of notifiers
- H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled87.5% of notifiers
Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P342+P316, P362+P364, P363, P403, P405, P501
Identifiers
CAS number
1122-82-3SMILES
S=C=NC1CCCCC1InChIKey
MZSJGCPBOVTKHR-UHFFFAOYSA-NInChI
InChI=1S/C7H11NS/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
4 names
- Cyclohexane, isothiocyanato-
- Isothiocyanic acid, cyclohexyl ester
- Isothiocyanatocyclohexane
- NSC 60129
Work with Cyclohexyl 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
Cyclopentyl isothiocyanate33522-03-194 % similar
Cyclopropyl isothiocyanate56601-42-474 % similar
N,N′-Dicyclohexylcarbodiimide538-75-057 % similar
Cyclohexyl isocyanate3173-53-350 % similar
Cyclopentyl isocyanate4747-71-146 % similar
2-Isothiocyanatoheptane21663-51-443 % similar
Isopropyl isothiocyanate2253-73-838 % similar
sec-Butyl isothiocyanate4426-79-336 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.