methyl (2R)-2-isocyanato-4-(methylsulfanyl)butanoate
Basic information
- CAS
1315053-82-7- Standard SMILES
COC(=O)[C@@H](CCSC)N=C=O- InChIKey
LTRPJRSRZAQDQI-ZCFIWIBFSA-N- Molecular formula
- C7H11NO3S
- Average molar mass
- 189.23 g/mol
- Monoisotopic mass
- 189.04596439
Names & identifiers
- Preferred name
- methyl (2R)-2-isocyanato-4-(methylsulfanyl)butanoate
- IUPAC
- methyl (2R)-2-isocyanato-4-methylsulfanylbutanoate
Names & synonyms
methyl (2R)-2-isocyanato-4-(methylsulfanyl)butanoate1315053-82-7AKOS006309428G55303EN300-7813008
Database identifiers
- CAS
1315053-82-7- PubChem CID
- 7016236
- EC Number
- 117-638-1
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 81 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 189
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, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+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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