Basic information
- CAS
885460-75-3- Standard SMILES
CC1CCCCC1N=C=S- InChIKey
PZMGXEOAUNVRIR-UHFFFAOYSA-N- Molecular formula
- C8H13NS
- Average molar mass
- 155.26 g/mol
- Monoisotopic mass
- 155.07687059
Names & identifiers
- Preferred name
- 1-Isothiocyanato-2-methylcyclohexane
- IUPAC
- 1-isothiocyanato-2-methylcyclohexane
Names & synonyms
1-isothiocyanato-2-methylcyclohexane885460-75-3RefChem:433395102-645-4SCHEMBL21406329KKB46075AKOS000212249EN300-10919G36771
Database identifiers
- CAS
885460-75-3- PubChem CID
- 3831004
- EC Number
- 102-645-4
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 149
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P233, P260, P261, P264, P270, P271, P272, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P333+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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