1-(4-Ethoxyphenyl)-5-mercapto-1H-tetrazole
Basic information
- CAS
15182-68-0- Standard SMILES
CCOc1ccc(-n2[nH]nnc2=S)cc1- InChIKey
ASFXKDBHBVHSLT-UHFFFAOYSA-N- Molecular formula
- C9H10N4OS
- Average molar mass
- 222.27 g/mol
- Monoisotopic mass
- 222.05753213
Names & identifiers
- Preferred name
- 1-(4-Ethoxyphenyl)-5-mercapto-1H-tetrazole
- IUPAC
- 1-(4-ethoxyphenyl)-2H-tetrazole-5-thione
- English name
- 1-(4-Ethoxyphenyl)-5-mercapto-1H-tetrazole
- Molecular formula
- C9H10N4OS
- Molecular weight
- 222.27
Names & synonyms
1-(4-Ethoxyphenyl)-5-mercapto-1H-tetrazoleRefChem:425390680-036-715182-68-01-(4-Ethoxyphenyl)-1H-tetrazole-5-thiol1-(4-ethoxyphenyl)-2H-tetrazole-5-thioneMFCD022528891-(4-ethoxyphenyl)-1,2,3,4-tetraazole-5-thiolSCHEMBL3418827SCHEMBL87104331-(4-Ethoxyphenyl)-1,2-dihydro-5H-tetrazole-5-thioneSCHEMBL26126699
Show more names
4-ETHOXY PMTAKOS BBS-000005564-(5-mercaptotetrazole)Phenetole4-(5-MERCAPTOTETRAZOLO)PHENETOLE1-(4-Ethoxyphenyl)-5-mercapto-1H-tetrazole>1-(4-Ethoxyphenyl)-5-mercapto-1H-tetrazole
DTXSID70357417ASFXKDBHBVHSLT-UHFFFAOYSA-NCCG-47164SBB038424STL264528AKOS000268204AKOS000347995BS-44001
Database identifiers
- CAS
15182-68-0- PubChem CID
- 853337
- DTXSID
DTXSID70357417- EC Number
- 680-036-7
- Nikkaji
- J2.645.099C
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 81.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 263
Physicochemical properties
- Melting point
- 160 °C · 160 °C
- Boiling point
- 320.1 · 320.1±44.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- Water Solubility
- Slightly soluble in water
- form
- powder to crystal
- pka
- -3.26 · -3.26±0.20(Predicted)
- color
- White to Almost white
- CAS DataBase Reference
- 15182 · 15182-68-0(CAS DataBase Reference)
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Warning
- Hazard statements
- 228 · H228
- Precautionary statements
- 210 · P210-P240-P241-P280
- RIDADR
- 1325 · 1325
- HS Code
- 2933.99 · 2933.99.8290
- HazardClass
- 4.1 · 4.1
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
H228 (100%): Flammable solid [Danger Flammable solids]
P210, P240, P241, P280, and P370+P378 (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 CategoriesFlam. Sol. 2 (100%)
Safety data
- ridadr
- 1325
- hs_code
- 2933.99.8290
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- hazard_class
- 4.1
- packing_group
- III
- Hazard statements
- H228
- Precautionary statements
- P210-P240-P241-P280
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…