1-(4-Pyridylcarbonyl)benzotriazole
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Basic information
- CAS
144223-31-4- Standard SMILES
O=C(c1ccncc1)n1nnc2ccccc21- InChIKey
FVEXIHSMWMFMRK-UHFFFAOYSA-N- Molecular formula
- C12H8N4O
- Average molar mass
- 224.22 g/mol
- Monoisotopic mass
- 224.06981089
Names & identifiers
- Preferred name
- 1-(4-Pyridylcarbonyl)benzotriazole
- IUPAC
- benzotriazol-1-yl(pyridin-4-yl)methanone
- English name
- 1-(4-PYRIDYLCARBONYL)BENZOTRIAZOLE
- Molecular formula
- C12H8N4O
- Molecular weight
- 224.22
Names & synonyms
1-(4-Pyridylcarbonyl)benzotriazole144223-31-4DTXSID20393941RefChem:225575DTXCID10344801621-420-6benzotriazol-1-yl(pyridin-4-yl)methanone(1H-benzo[d][1,2,3]triazol-1-yl)(pyridin-4-yl)methanoneSCHEMBL2491371AKOS003581095(1H-1,2,3-Benzotriazol-1-yl)(pyridin-4-yl)methanoneMethanone, 1H-benzotriazol-1-yl-4-pyridinyl-
Database identifiers
- CAS
144223-31-4- PubChem CID
- 3589600
- DTXSID
DTXSID20393941- EC Number
- 621-420-6
- Nikkaji
- J1.477.949C
Properties
Computed structural propertiesFilling in
- XLogP
- 1.6
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 290
Physicochemical properties
- Melting point
- 149 · 149-153 °C(lit.)
- Boiling point
- 435.3 · 435.3±37.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- pka
- 1.54 · 1.54±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- Safety Statements
- 36 · 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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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