4-Methyl-6-phenyl-2-pyrimidinyl thiocyanate
Basic information
- CAS
55055-29-3- Standard SMILES
Cc1cc(-c2ccccc2)nc(SC#N)n1- InChIKey
ZPZBUBSDPGQQSZ-UHFFFAOYSA-N- Molecular formula
- C12H9N3S
- Average molar mass
- 227.29 g/mol
- Monoisotopic mass
- 227.05171847
Names & identifiers
- Preferred name
- 4-Methyl-6-phenyl-2-pyrimidinyl thiocyanate
- IUPAC
- (4-methyl-6-phenylpyrimidin-2-yl) thiocyanate
- English name
- 4-Methyl-6-phenyl-2-pyrimidinyl thiocyanate
- Molecular formula
- C12H9N3S
- Molecular weight
- 227.28496
Names & synonyms
55055-29-34-methyl-6-phenyl-2-pyrimidinyl thiocyanateRefChem:525393651-907-94-Methyl-6-phenyl-2-thiocyanatopyrimidineSCHEMBL3410200AKOS003617788
Database identifiers
- CAS
55055-29-3- PubChem CID
- 4135534
- EC Number
- 651-907-9
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 74.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 267
Physicochemical properties
- Symbol(GHS)
- 5 · GHS05,GHS06
- Signal word
- Danger
- Hazard statements
- 315 · H315-H301-H318-H335
- Precautionary statements
- 280 · P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P310-P321-P330-P405-P501
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
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- Hazard statements
- H315-H301-H318-H335
- Precautionary statements
- P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P310-P321-P330-P405-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…