Basic information
- CAS
179315-12-9- Standard SMILES
CC(=O)CCc1cc(Cl)cc2nc(-c3ccccc3Cl)oc12- InChIKey
QQCQDPOWWPHOQQ-UHFFFAOYSA-N- Molecular formula
- C17H13Cl2NO2
- Average molar mass
- 334.2 g/mol
Names & identifiers
- Preferred name
- 4-(5-Chloro-2-(2-chlorophenyl)benzoxazol-7-yl)butan-2-one
- IUPAC
- 4-[5-chloro-2-(2-chlorophenyl)-1,3-benzoxazol-7-yl]butan-2-one
- English name
- 4-(5-Chloro-2-(2-chlorophenyl)-1,3-benzoxazol-7-yl)-2-butanone
- Molecular formula
- C17H13Cl2NO2
- Molecular weight
- 334.2
Names & synonyms
SCHEMBL7734118QQCQDPOWWPHOQQ-UHFFFAOYSA-NAKOS0244057524-(5-chloro-2-[2-chlorophenyl]benzoxazol-7yl)butan-2-one4-(5-Chloro-2-(2-chlorophenyl)benzoxazol-7-yl)butan-2-one4-(5-CHLORO-2-(2-CHLOROPHENYL)-1,3-BENZOXAZOL-7-YL)-2-BUTANONE2-Butanone, 4-[5-chloro-2-(2-chlorophenyl)-7-benzoxazolyl]-
Database identifiers
- CAS
179315-12-9- PubChem CID
- 5146789
- EC Number
- 123-285-4
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 43.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 406
Physicochemical properties
- Boiling point
- 448.216 · 448.216±40.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.328 · 1.328±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -0.87 · -0.870±0.30(predicted)
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
2 records
Compound notes
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