Basic information
- CAS
114019-01-1- Standard SMILES
COC(=O)C(C)(C)C(N)=S- InChIKey
MWIPUIVPAYBEOF-UHFFFAOYSA-N- Molecular formula
- C6H11NO2S
- Average molar mass
- 161.22 g/mol
- Monoisotopic mass
- 161.05104977
Names & identifiers
- Preferred name
- Methyl 2-carbamothioyl-2,2-dimethylacetate
- IUPAC
- methyl 3-amino-2,2-dimethyl-3-sulfanylidenepropanoate
- English name
- Propanoic acid, 3-amino-2,2-dimethyl-3-thioxo-, methyl ester
- Molecular formula
- C6H11NO2S
- Molecular weight
- 161.22
Names & synonyms
114019-01-1METHYL 2-CARBAMOTHIOYL-2,2-DIMETHYLACETATERefChem:814239852-517-3METHYL2-CARBAMOTHIOYL-2,2-DIMETHYLACETATEmethyl 3-amino-2,2-dimethyl-3-sulfanylidenepropanoatePEA01901EN300-1599627Propanoic acid, 3-amino-2,2-dimethyl-3-thioxo-, methyl ester
Database identifiers
- CAS
114019-01-1- PubChem CID
- 85548950
- EC Number
- 852-517-3
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 84.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 165
Physicochemical properties
- Boiling point
- 234.2 · 234.2±42.0 °C(Predicted)
- Density
- 1.153 · 1.153±0.06 g/cm3(Predicted)
- pka
- 12.63 · 12.63±0.29(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Suppliers1 total
宝欧信特生物科技（苏州）有限公司51288865780 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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