3-Oxo-2,3-dihydrobenzo[d]isoxazole-5-carbonitrile

Base Information

• Chemical Name: 3-Oxo-2,3-dihydrobenzo[d]isoxazole-5-carbonitrile
• CAS No.: 162035-85-0
• Molecular Formula: C8H4 N2 O2
• Molecular Weight: 160.13
• European Community (EC) Number: 959-432-1
• Mol file: 162035-85-0.mol

Synonyms:162035-85-0;3-oxo-1,2-benzoxazole-5-carbonitrile;3-oxo-2,3-dihydrobenzo[d]isoxazole-5-carbonitrile;1,2-Benzisoxazole-5-carbonitrile,2,3-dihydro-3-oxo-(9CI);SCHEMBL8290791;MFCD22556240;3-Hydroxy-benzo[d]isoxazole-5-carbonitrile;1,2-benzisoxazole-5-carbonitrile,2,3-dihydro-3-oxo-

Chemical Property of 3-Oxo-2,3-dihydrobenzo[d]isoxazole-5-carbonitrile

Chemical Property:

• PKA: 12.66±0.20(Predicted)
• PSA: 70.05000
• Density: 1.47±0.1 g/cm3(Predicted)
• LogP: 1.40508
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 160.027277375
• Heavy Atom Count: 12
• Complexity: 255

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC2=C(C=C1C#N)C(=O)NO2