Basic information
- CAS
750583-84-7- Standard SMILES
CC(C)(C)OC(=O)N1CC(N=C=S)C1- InChIKey
ITPMUEVNYTUBJH-UHFFFAOYSA-N- Molecular formula
- C9H14N2O2S
- Average molar mass
- 214.29 g/mol
- Monoisotopic mass
- 214.07759887
Names & identifiers
- Preferred name
- Tert-butyl 3-isothiocyanatoazetidine-1-carboxylate
- IUPAC
- tert-butyl 3-isothiocyanatoazetidine-1-carboxylate
Names & synonyms
tert-butyl 3-isothiocyanatoazetidine-1-carboxylate750583-84-7SCHEMBL6200262G47285EN300-6764521tert-butyl3-isothiocyanatoazetidine-1-carboxylate3-isothiocyanato-azetidine-1-carboxylic acid tert-butyl ester1-Azetidinecarboxylic acid, 3-isothiocyanato-, 1,1-dimethylethyl ester
Database identifiers
- CAS
750583-84-7- PubChem CID
- 60005602
- EC Number
- 184-792-4
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 74 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 273
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, P321, P330, P333+P317, P342+P316, P362+P364, P403, 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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