5-(2-Methylphenyl)-1,3,4-oxadiazole-2-thiol
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Basic information
- CAS
2503-66-4- Standard SMILES
Cc1ccccc1-c1n[nH]c(=S)o1- InChIKey
HNFIJWNVPWXSOL-UHFFFAOYSA-N- Molecular formula
- C9H8N2OS
- Average molar mass
- 192.24 g/mol
- Monoisotopic mass
- 192.03573406
Names & identifiers
- Preferred name
- 5-(2-Methylphenyl)-1,3,4-oxadiazole-2-thiol
- IUPAC
- 5-(2-methylphenyl)-3H-1,3,4-oxadiazole-2-thione
- English name
- 5-(o-Tolyl)-1,3,4-oxadiazole-2-thiol, 96%
- Molecular formula
- C9H8N2OS
- Molecular weight
- 192.24
Names & synonyms
5-(2-methylphenyl)-1,3,4-oxadiazole-2-thiol2503-66-4DTXSID50354469RefChem:299511DTXCID203055295-(o-tolyl)-1,3,4-oxadiazole-2-thiol5-o-Tolyl-3H-[1,3,4]oxadiazole-2-thione5-(2-methylphenyl)-3H-1,3,4-oxadiazole-2-thione1,3,4-Oxadiazole-2(3H)-thione, 5-(2-methylphenyl)-MLS0000296085-(2-methylphenyl)-1,3,4-oxadiazole-2(3H)-thioneSMR000009336
Show more names
5-(o-Tolyl)-1,3,4-oxadiazole-2-thiol, 96%5-(o-Tolyl)-1,3,4-oxadiazole-2-thiol, 96%5-(2-Methylphenyl)-2-thioxo-1,3,4-oxadiazoline1,3,4-Oxadiazole-2(3H)-thione,5-(2-Methylphenyl)-
F2146-0001MFCD00992514cid_774385CHEMBL1525902SCHEMBL14112946SCHEMBL29810999BDBM42577HMS1369J20
Database identifiers
- CAS
2503-66-4- PubChem CID
- 774385
- DTXSID
DTXSID50354469- ChEMBL
CHEMBL1525902- EC Number
- 691-898-9
- Nikkaji
- J2.215.210F
Properties
Computed structural propertiesFilling in
- XLogP
- 2.4
- 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
- 252
Physicochemical properties
- Melting point
- 181 · 181-182℃
- Boiling point
- 268.937 · 268.937±33.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.334 · 1.334±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.316 · 4.316±0.70(predicted)
- CAS DataBase Reference
- 2503 · 2503-66-4
- Symbol(GHS)
- 7 · GHS07
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Safety data
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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