2-(4-Chlorophenyl)-1,2-benzisoselenazol-3(2H)-one
Basic information
- CAS
81743-90-0- Standard SMILES
O=c1c2ccccc2[se]n1-c1ccc(Cl)cc1- InChIKey
KIFWXWMOJVGFLN-UHFFFAOYSA-N- Molecular formula
- C13H8ClNOSe
- Average molar mass
- 308.63 g/mol
- Monoisotopic mass
- 308.94596
Overview
structure in first source
Names & identifiers
- Preferred name
- 2-(4-Chlorophenyl)-1,2-benzisoselenazol-3(2H)-one
- IUPAC
- 2-(4-chlorophenyl)-1,2-benzoselenazol-3-one
- English name
- 1,2-Benzisoselenazol-3(2H)-one, 2-(4-chlorophenyl)-
- Molecular formula
- C13H8ClNOSe
- Molecular weight
- 308.62
Names & synonyms
81743-90-02-(4-Chlorophenyl)-1,2-benzisoselenazol-3(2H)-oneDTXSID40231311AE19 cpdRefChem:84373DTXCID401538022-(4-chlorophenyl)-1,2-benzoselenazol-3-one2-(4-Chlorophenyl)-1,2-benzoselenazol-3(2H)-oneNSC6397631,2-Benzisoselenazol-3(2H)-one, 2-(4-chlorophenyl)-8-(4-chlorophenyl)-9-selena-8-azabicyclo[4.3.0]nona-1,3,5-trien-7-oneSCHEMBL1351720
Show more names
CHEMBL3655712US8592468, EbSe7BDBM106940NSC-6397632-(4-chlorophenyl)-1 ,2-benzisoselenazol-3(2 h)-one
Database identifiers
- CAS
81743-90-0- PubChem CID
- 368648
- DTXSID
DTXSID40231311- ChEMBL
CHEMBL3655712
Properties
Computed structural properties
- Topological polar surface area
- 20.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 304
Physicochemical properties
- Boiling point
- 447.2 · 447.2±47.0 °C(Predicted)
- pka
- -1.18 · -1.18±0.20(Predicted)
- EWG's Food Scores
- 1 · 1
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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