Basic information
- CAS
4231-69-0- Standard SMILES
COc1ccc(C(=O)n2nnc3ccccc32)cc1- InChIKey
OKOYDWMLPIMUMO-UHFFFAOYSA-N- Molecular formula
- C14H11N3O2
- Average molar mass
- 253.26 g/mol
- Monoisotopic mass
- 253.0851266
Names & identifiers
- Preferred name
- 1-(4-Methoxybenzoyl)-1H-benzotriazole
- IUPAC
- benzotriazol-1-yl-(4-methoxyphenyl)methanone
- English name
- 1-(4-methoxybenzoyl)-1H-1,2,3-benzotriazole
- Molecular formula
- C14H11N3O2
- Molecular weight
- 253.26
Names & synonyms
4231-69-01-(4-Methoxybenzoyl)-1H-benzotriazoleRefChem:2252751-(4-methoxybenzoyl)-1H-1,2,3-benzotriazole(1H-benzo[d][1,2,3]triazol-1-yl)(4-methoxyphenyl)methanonebenzotriazol-1-yl-(4-methoxyphenyl)methanoneCHEMBL1288788(1H-Benzotriazol-1-yl)(4-methoxyphenyl)methanonestarbld0035250CBMicro_013262Cambridge id 5190300Oprea1_066891
Show more names
Methanone, 1H-benzotriazol-1-yl(4-methoxyphenyl)-4-(1H-1,2,3-BENZOTRIAZOL-1-YLCARBONYL)PHENYL METHYL ETHER
Oprea1_656861SCHEMBL2494948DTXSID901285743SMSF0004326N-((4-Methoxy)benzoyl)benzotriazolBDBM50457201benzotriazolyl 4-methoxyphenyl ketoneMFCD00475615
Database identifiers
- CAS
4231-69-0- PubChem CID
- 710644
- DTXSID
DTXSID901285743- ChEMBL
CHEMBL1288788- EC Number
- 169-436-8
- Nikkaji
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 57 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 329
Physicochemical properties
- Melting point
- 104 °C · 104 °C
- Boiling point
- 454.7 · 454.7±47.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- -0.63 · -0.63±0.30(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P302+P352-P304+P340-P305+P351+P338
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers3 total
ARONIS[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]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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