3-Benzoyl-3H-benzooxazol-2-one
Basic information
- CAS
13787-59-2- Standard SMILES
O=C(c1ccccc1)n1c(=O)oc2ccccc21- InChIKey
KPUSLZMWKHIWAW-UHFFFAOYSA-N- Molecular formula
- C14H9NO3
- Average molar mass
- 239.23 g/mol
- Monoisotopic mass
- 239.05824315
Names & identifiers
- Preferred name
- 3-Benzoyl-3H-benzooxazol-2-one
- IUPAC
- 3-benzoyl-1,3-benzoxazol-2-one
- English name
- 3-Benzoyl-2-benzoxazolinone
- Molecular formula
- C14H9NO3
- Molecular weight
- 239.23
Names & synonyms
13787-59-23-BENZOYL-2-BENZOXAZOLINONE3-Benzoyl-3H-benzooxazol-2-one3-benzoyl-1,3-benzoxazol-2-one3-Benzoylbenzo[d]oxazol-2(3H)-oneCHEMBL4216191MFCD001756483-benzoyl-2,3-dihydro-1,3-benzoxazol-2-oneBAS 00227388Oprea1_571509Oprea1_641217SCHEMBL11621206
Show more names
3-Benzoylbenzoxazol-2(3H)-one3-benzoyl-2(3H)-benzoxazolone2(3H)-Benzoxazolone, 3-benzoyl-
HMS1644N01BDBM50456429AKOS000511160CCG-189281N-benzoyl-2,3-dihydrobenzoxazol-2-one3-benzoyl-1,3-benzoxazol-2(3H)-oneST0652323-(phenylcarbonyl)-3-hydrobenzoxazol-2-one
Database identifiers
- CAS
13787-59-2- PubChem CID
- 689063
- ChEMBL
CHEMBL4216191- EC Number
- 149-898-7
- Nikkaji
- J81.684A
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 46.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 349
Physicochemical properties
- Melting point
- 172 · 172-174°C
- Boiling point
- 387.4 · 387.4±25.0 °C(Predicted)
- Density
- 1.373 · 1.373±0.06 g/cm3(Predicted)
- pka
- -1.38 · -1.38±0.20(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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