Basic information
- CAS
1694603-12-7- Standard SMILES
CC(C)(C#N)c1ncc(C=O)s1- InChIKey
IVVXYSDKQBNZQB-UHFFFAOYSA-N- Molecular formula
- C8H8N2OS
- Average molar mass
- 180.23 g/mol
- Monoisotopic mass
- 180.03573406
Names & identifiers
- Preferred name
- 2-(5-Formyl-1,3-thiazol-2-yl)-2-methylpropanenitrile
- IUPAC
- 2-(5-formyl-1,3-thiazol-2-yl)-2-methylpropanenitrile
Names & synonyms
2-(5-formyl-1,3-thiazol-2-yl)-2-methylpropanenitrile1694603-12-7RefChem:458854827-848-1SCHEMBL2517147SCHEMBL2517149USC60312EN300-1706582Z1824333682
Database identifiers
- CAS
1694603-12-7- PubChem CID
- 57441007
- EC Number
- 827-848-1
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 82 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 230
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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 CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…