Basic information
- CAS
4512-00-9- Standard SMILES
O=c1nc(-c2ccccc2)c(-c2ccccc2)n[nH]1- InChIKey
VTOJJDGNQGCRLP-UHFFFAOYSA-N- Molecular formula
- C15H11N3O
- Average molar mass
- 249.27 g/mol
- Monoisotopic mass
- 249.09021198
Overview
structure in first source
Names & identifiers
- Preferred name
- 5,6-diphenyl-1,2,4-triazin-3(2H)-one
- IUPAC
- 5,6-diphenyl-2H-1,2,4-triazin-3-one
- English name
- 3-Hydroxy-5,6-diphenyl-1,2,4-triazine
- Molecular formula
- C15H11N3O
- Molecular weight
- 249.27
Names & synonyms
4512-00-95,6-Diphenyl-1,2,4-triazin-3(2H)-oneas-TRIAZIN-3-OL, 5,6-DIPHENYL-DTXSID20196393RefChem:528136DTXCID30118884224-833-65,6-diphenyl-1,2,4-triazin-3-ol3-Hydroxy-5,6-diphenyl-1,2,4-triazinediphenyl-1,2,4-triazin-3-ol5,6-diphenyl-2H-1,2,4-triazin-3-oneAs-Triazin-3(2H)-one, 5,6-diphenyl-
Show more names
ai3-15232BUTTPARK 143\40-685,6-diphenyl-as-triazin-3-o5,6-diphenyl-as-triazin-3-ol4-triazin-3(2h)-one,5,6-diphenyl-25,6-di(phenyl)-2H-1,2,4-triazin-3-one
5,6-Diphenyl-3-hydroxy-1,2,4-triazine1,2,4-Triazin-3(2H)-one, 5,6-diphenyl-MFCD00014640CMLDBU00003589as-Triazin-3-ol,6-diphenyl-as-Triazin-3(2H)-one,6-diphenyl-5,6-Diphenyl-as-triazin-3(2H)-one5,6-diphenyl-1,2,4-triazin-3(4H)-one
Database identifiers
- CAS
4512-00-9- PubChem CID
- 20601
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 53.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 402
Experimental & physicochemical properties
Solubility18.7 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 224 · 224-225°C
- Boiling point
- 392.37 °C · 392.37°C (rough estimate)
- Density
- 1.1469 · 1.1469 (rough estimate)
- refractive index
- 1.57 · 1.5700 (estimate)
- RTECS
- 2852000 · XZ2852000
- pka
- 10.05 · 10.05±0.60(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Risk Statements
- 22 · 22-36/37/38
- Safety Statements
- 26 · 26-36/37/39
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 44 reports by companies from 4 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
- ridadr
- 2811
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers7 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 17389186172 · [email protected]
上海鼓臣生物技术有限公司021-34675735 19147740836 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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