2-phenyl-2,5,6,7-tetrahydro-4H-1,2,3-benzotriazol-4-one

Base Information

• Chemical Name: 2-phenyl-2,5,6,7-tetrahydro-4H-1,2,3-benzotriazol-4-one
• CAS No.: 97507-52-3
• Molecular Formula: C12H11N3O
• Molecular Weight: 213.24
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID00353508
• Wikidata: Q82131145
• ChEMBL ID: CHEMBL1498372
• Mol file: 97507-52-3.mol

Synonyms:97507-52-3;2-phenyl-2,5,6,7-tetrahydro-4H-1,2,3-benzotriazol-4-one;2-phenyl-6,7-dihydro-5H-benzotriazol-4-one;2-Phenyl-2,5,6,7-tetrahydro-benzotriazol-4-one;2-Phenyl-6,7-dihydro-2H-benzo[d][1,2,3]triazol-4(5H)-one;CBMicro_026801;Cambridge id 5626281;MLS000549456;SCHEMBL4451514;CHEMBL1498372;DTXSID00353508;2-phenyl-4,5,6,7-tetrahydro-2H-1,2,3-benzotriazol-4-one;HMS2376A03;MFCD00168390;AKOS000675866;SB40337;BS-41144;SMR000114368;BIM-0026557.P001;CS-0365067;AB00091094-01;2-Phenyl-2,5,6,7-tetrahydro-4H-benzotriazol-4-one;2-phenyl-2,5,6,7-tetrahydro-4h-benzo-1,2,3-triazol-4-one;2-Phenyl-2,5,6,7-tetrahydro-4H-benzo[d][1,2,3]triazol-4-one;2-Phenyl-2,5,6,7-tetrahydro-4H-1,2,3-benzotriazol-4-one, AldrichCPR

Chemical Property of 2-phenyl-2,5,6,7-tetrahydro-4H-1,2,3-benzotriazol-4-one

Chemical Property:

• Vapor Pressure: 2.98E-07mmHg at 25°C
• Melting Point: 107-108 °C
• Boiling Point: 419.7°C at 760 mmHg
• PKA: -0.87±0.20(Predicted)
• Flash Point: 207.6°C
• PSA: 47.78000
• Density: 1.35g/cm³
• LogP: 1.78630
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 213.090211983
• Heavy Atom Count: 16
• Complexity: 275

Purity/Quality:

97% ^*data from raw suppliers

2-Phenyl-2,5,6,7-tetrahydro-benzotriazol-4-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC2=NN(N=C2C(=O)C1)C3=CC=CC=C3