Basic information
- CAS
111198-03-9- Standard SMILES
c1ccc(SCn2nnc3ccccc32)cc1- InChIKey
OEGFHZKARGKVAQ-UHFFFAOYSA-N- Molecular formula
- C13H11N3S
- Average molar mass
- 241.31 g/mol
- Monoisotopic mass
- 241.06736854
Names & identifiers
- Preferred name
- 1-((Phenylthio)methyl)-1H-benzotriazole
- IUPAC
- 1-(phenylsulfanylmethyl)benzotriazole
- English name
- 1-[(PHENYLTHIO)METHYL]-1H-BENZOTRIAZOLE
- Molecular formula
- C13H11N3S
- Molecular weight
- 241.31
Names & synonyms
1-[(Phenylthio)methyl]-1H-benzotriazole1-((phenylthio)methyl)-1h-benzotriazoleRefChem:418875631-214-8111198-03-91-((Phenylthio)methyl)-1H-benzo[d][1,2,3]triazole1-(phenylsulfanylmethyl)benzotriazoleBIDD:GT00121-[(phenylsulfanyl)methyl]-1H-1,2,3-benzotriazoleSCHEMBL2493534(benzotriazolylmethylthio)benzenebenzotriazol-1-ylphenylthiomethane
Show more names
1H-Benzotriazole, 1-[(phenylthio)methyl]-1-[(Phenylthio)methyl]-1H-benzotriazole 97%
DTXSID60357486AKOS0158891451-[(Phenylsulfanyl)methyl]-1H-benzotriazoleST510066991-[(Phenylthio)methyl]-1H-benzotriazole, 97%1H-1,2,3-benzotriazol-1-ylmethyl phenyl sulfideAE-018/31859027F181429
Database identifiers
- CAS
111198-03-9- PubChem CID
- 853751
- DTXSID
DTXSID60357486- EC Number
- 631-214-8
- Nikkaji
- J719.922H
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 56 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 243
Physicochemical properties
- Melting point
- 89 · 89-92 °C(lit.)
- Boiling point
- 418.4 · 418.4±28.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- pka
- 1.27 · 1.27±0.30(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
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 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Suppliers2 total
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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