Basic information
- CAS
63767-54-4- Standard SMILES
CNC(=O)CCN=C=S- InChIKey
NRIYQKLSBVXOSA-UHFFFAOYSA-N- Molecular formula
- C5H8N2OS
- Average molar mass
- 144.2 g/mol
- Monoisotopic mass
- 144.03573406
Names & identifiers
- Preferred name
- 3-isothiocyanato-N-methylpropanamide
- IUPAC
- 3-isothiocyanato-N-methylpropanamide
- English name
- Propanamide, 3-isothiocyanato-N-methyl-
- Molecular formula
- C5H8N2OS
- Molecular weight
- 144.19
Names & synonyms
3-isothiocyanato-N-methylpropanamide63767-54-4RefChem:502886997-085-8NCA76754AKOS011136207EN300-267352Propanamide, 3-isothiocyanato-N-methyl-
Database identifiers
- CAS
63767-54-4- PubChem CID
- 12374766
- EC Number
- 997-085-8
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 73.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 140
Physicochemical properties
- Boiling point
- 150 °C · 150 °C(Press: 0.2 Torr)
- Density
- 1.13 · 1.13±0.1 g/cm3(Predicted)
- pka
- 15.75 · 15.75±0.46(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, 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%)
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
Loading…