Basic information
- CAS
62382-85-8- Standard SMILES
S=c1[nH]nc(COc2ccc(Cl)cc2)o1- InChIKey
PDXDDOYYKNFNDC-UHFFFAOYSA-N- Molecular formula
- C9H7ClN2O2S
- Average molar mass
- 242.68 g/mol
- Monoisotopic mass
- 241.9916763
Names & identifiers
- Preferred name
- 5-[(4-Chlorophenoxy)methyl]-1,3,4-oxadiazole-2-thiol
- IUPAC
- 5-[(4-chlorophenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione
- English name
- 5-[(4-CHLOROPHENOXY)METHYL]-1,3,4-OXADIAZOLE-2-THIOL
- Molecular formula
- C9H7ClN2O2S
- Molecular weight
- 242.68
Names & synonyms
62382-85-85-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazole-2-thiol5-(4-chlorophenoxymethyl)-1,3,4-oxadiazole-2-thiol5-((4-chlorophenoxy)methyl)-1,3,4-oxadiazole-2-thiol5-[(4-chlorophenoxy)methyl]-3H-1,3,4-oxadiazole-2-thioneNSC636111MLS0000689075-(4-Chloro-phenoxymethyl)-3H-[1,3,4]oxadiazole-2-thioneSMR000010336F2146-00215-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazole-2(3H)-thione5-((4-Chlorophenoxy)methyl)-1,3,4-oxadiazole-2(3H)-thione
Show more names
2-Mercapto-5-(p-chlorophenoxymethyl)-1,3,4-oxadiazole2-mercapto-5-((4-chlorophenoxy)methyl)-1,3,4-oxadiazole5-[(4-Chlorophenoxy)methyl]-1,3,4-oxadiazol-2(3H)-thione1,3,4-Oxadiazole-2(3H)-thione, 5-[(4-chlorophenoxy)methyl]-
BAS 01290790cid_681971CHEMBL1335490SCHEMBL10898999BDBM43919DTXSID30350525PDXDDOYYKNFNDC-UHFFFAOYSA-NHMS2397K19
Database identifiers
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 74.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 277
Physicochemical properties
- Melting point
- 159 °C · 159 °C(Solv: ethanol (64-17-5))
- Boiling point
- 337.4 · 337.4±48.0 °C(Predicted)
- Density
- 1.5 · 1.50±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- pka
- 4.2 · 4.20±0.70(Predicted)
- Appearance
- White to off-white Solid
Chemistry & industry
Suppliers11 total
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [email protected]
台州南峰药物研究所[email protected] 13127117265 · [email protected]
Alfa Chemistry+1-5166625404 · [email protected]
南京康满林化工实业有限公司025-83697070 13770331960 · [email protected]
江苏乾宇分子科技有限公司18136353590; 18136353590 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
上海研邦医药科技有限公司15618536883 · [email protected]
北京海特乐思克科技有限公司15210893940; 15116916250 · [email protected]
陕西缔都化学有限公司17691182729 17392216275 · [email protected]
山东碳氢生物化工有限公司13060081947 13060081947 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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