2-isothiocyanato-N,N-dimethylacetamide
Basic information
- CAS
1096845-76-9- Standard SMILES
CN(C)C(=O)CN=C=S- InChIKey
LYUDHYFVCISADE-UHFFFAOYSA-N- Molecular formula
- C5H8N2OS
- Average molar mass
- 144.2 g/mol
- Monoisotopic mass
- 144.03573406
Names & identifiers
- Preferred name
- 2-isothiocyanato-N,N-dimethylacetamide
- IUPAC
- 2-isothiocyanato-N,N-dimethylacetamide
- English name
- 2-isothiocyanato-N,N-dimethylacetamide
- Molecular formula
- C5H8N2OS
- Molecular weight
- 144.19
Names & synonyms
2-isothiocyanato-N,N-dimethylacetamide1096845-76-9RefChem:473937991-450-5SCHEMBL22532331WTB84576AKOS009450468EN300-52157G56753Acetamide, 2-isothiocyanato-N,N-dimethyl-
Database identifiers
- CAS
1096845-76-9- PubChem CID
- 43310985
- EC Number
- 991-450-5
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 64.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 149
Physicochemical properties
- Boiling point
- 245.4 · 245.4±23.0 °C(Predicted)
- Density
- 1.08 · 1.08±0.1 g/cm3(Predicted)
- pka
- -0.91 · -0.91±0.70(Predicted)
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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