Tert-butyl 3-isothiocyanatopiperidine-1-carboxylate
Basic information
- CAS
1781878-76-9- Standard SMILES
CC(C)(C)OC(=O)N1CCCC(N=C=S)C1- InChIKey
IKQQACDYIJWBPQ-UHFFFAOYSA-N- Molecular formula
- C11H18N2O2S
- Average molar mass
- 242.34 g/mol
- Monoisotopic mass
- 242.10889899
Names & identifiers
- Preferred name
- Tert-butyl 3-isothiocyanatopiperidine-1-carboxylate
- IUPAC
- tert-butyl 3-isothiocyanatopiperidine-1-carboxylate
Names & synonyms
1781878-76-9Tert-butyl 3-isothiocyanatopiperidine-1-carboxylateRefChem:893391895-557-71-Boc-3-isothiocyanatopiperidinetert-butyl3-isothiocyanatopiperidine-1-carboxylateMFCD31737116SCHEMBL31026302GWC87876AS-97770SY311883F86669
Show more names
EN300-6729788
Database identifiers
- CAS
1781878-76-9- PubChem CID
- 83670000
- EC Number
- 895-557-7
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 74 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 306
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, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P342+P316, P362+P364, 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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