Basic information
- CAS
478253-98-4- Standard SMILES
Oc1cccc(/C=N/n2c(-c3ccccc3Cl)n[nH]c2=S)c1- InChIKey
ITYYKSKAESJCPJ-RQZCQDPDSA-N- Molecular formula
- C15H11ClN4OS
- Average molar mass
- 330.8 g/mol
- Monoisotopic mass
- 330.0342099
Names & identifiers
- Preferred name
- 3-(((3-(2-Chlorophenyl)-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
- IUPAC
- 3-(2-chlorophenyl)-4-[(E)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
- English name
- SALOR-INT L228508-1EA
- Molecular formula
- C15H11ClN4OS
- Molecular weight
- 330.79
Names & synonyms
478253-98-43-(((3-(2-Chlorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)phenolRefChem:487926648-829-2STK568142AKOS005493418AKOS024407972(E)-3-(((3-(2-chlorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)phenol5-(2-chlorophenyl)-4-{[(E)-(3-hydroxyphenyl)methylidene]amino}-2,4-dihydro-3H-1,2,4-triazole-3-thioneSALOR-INT L228508-1EA3-(2-chlorophenyl)-4-[(E)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione3H-1,2,4-Triazole-3-thione, 5-(2-chlorophenyl)-2,4-dihydro-4-[[(3-hydroxyphenyl)methylene]amino]-
Database identifiers
- CAS
478253-98-4- PubChem CID
- 6869697
- EC Number
- 648-829-2
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 92.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 484
Physicochemical properties
- Boiling point
- 497.708 · 497.708±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.446 · 1.446±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 8.582 · 8.582±0.20(predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H315-H302
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H335-H315-H302
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Suppliers4 total
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMAALDRICH—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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