5-(4-Chlorophenyl)-1,3,4-oxadiazole-2-thiol
Basic information
- CAS
203268-67-1- Standard SMILES
S=c1[nH]nc(-c2ccc(Cl)cc2)o1- InChIKey
MUFWSGAENICYQA-UHFFFAOYSA-N- Molecular formula
- C8H5ClN2OS
- Average molar mass
- 212.66 g/mol
- Monoisotopic mass
- 211.9811117
Names & identifiers
- Preferred name
- 5-(4-Chlorophenyl)-1,3,4-oxadiazole-2-thiol
- IUPAC
- 5-(4-chlorophenyl)-3H-1,3,4-oxadiazole-2-thione
- English name
- 1,3,4-Oxadiazole-2-thiol, 5-(4-chlorophenyl)-
- Molecular formula
- C8H5ClN2OS
- Molecular weight
- 212.66
Names & synonyms
5-(4-Chlorophenyl)-1,3,4-oxadiazole-2-thiol203268-67-1DTXSID70942483RefChem:530267DTXCID701370883625-283-323766-28-15-(4-Chlorophenyl)-1,3,4-oxadiazole-2(3H)-thione5-(4-chlorophenyl)-3H-1,3,4-oxadiazole-2-thioneMFCD002275125-(4-Chlorophenyl)-1,3,4-oxadiazol-2-thiolF2146-0011
Show more names
1,3,4-oxadiazole-2-thiol, 5-(4-chlorophenyl)-5-(4-Chloro-phenyl)-[1,3,4]oxadiazole-2-thiolCHEMBL2269011BDBM152492SMSSF-0017262ALBB-012666AR-1C2856EBC-12246
Database identifiers
- CAS
203268-67-1、23766-28-1- PubChem CID
- 736579
- DTXSID
DTXSID70942483- ChEMBL
CHEMBL2269011- EC Number
- 625-283-3
- Nikkaji
- J920.506C
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 65.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 249
Experimental & physicochemical properties
LogP3.66
Physicochemical properties
- Boiling point
- 334.3 · 334.3±44.0 °C(Predicted)
- Density
- 1.431 · 1.431±0.06 g/cm3(Predicted)
- pka
- 2.77 · 2.77±0.50(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
Warning
H302 (90.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (90.7%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…