Basic information
- CAS
24097-27-6- Standard SMILES
c1ccc(-c2onc3c2CCCC3)cc1- InChIKey
VWBYSBSIUGGRGL-UHFFFAOYSA-N- Molecular formula
- C13H13NO
- Average molar mass
- 199.25 g/mol
- Monoisotopic mass
- 199.09971404
Names & identifiers
- Preferred name
- 3-Phenyl-4,5,6,7-tetrahydro-2,1-benzisoxazole
- IUPAC
- 3-phenyl-4,5,6,7-tetrahydro-2,1-benzoxazole
Names & synonyms
24097-27-63-Phenyl-4,5,6,7-tetrahydro-2,1-benzisoxazole7Y4UVR1GDJUNII-7Y4UVR1GDJNSC 133087NSC-133087DTXSID901788234,5,6,7-Tetrahydro-3-phenyl-2,1-benzisoxazole2,1-Benzisoxazole, 4,5,6,7-tetrahydro-3-phenyl-RefChem:95316DTXCID501013143-phenyl-4,5,6,7-tetrahydro-2,1-benzoxazole
Show more names
MFCD02572003NSC133087MLS000541029CHEMBL1457114HMS2338F15AKOS005079143NCGC00246578-01SMR000126087
Database identifiers
- CAS
24097-27-6- PubChem CID
- 280877
- DTXSID
DTXSID90178823- ChEMBL
CHEMBL1457114- UNII
- 7Y4UVR1GDJ
- Nikkaji
- J467.892C
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 213
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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