Basic information
- CAS
609335-17-3- Standard SMILES
O=c1oc2ccccc2n1Cc1ccccc1Cl- InChIKey
TXYKXLSNFKAKJF-UHFFFAOYSA-N- Molecular formula
- C14H10ClNO2
- Average molar mass
- 259.69 g/mol
- Monoisotopic mass
- 259.0400063
Names & identifiers
- Preferred name
- 3-(2-chlorobenzyl)-1,3-benzoxazol-2(3H)-one
- IUPAC
- 3-[(2-chlorophenyl)methyl]-1,3-benzoxazol-2-one
- English name
- 3-(2-chlorobenzyl)-1,3-benzoxazol-2(3H)-one
- Molecular formula
- C14H10ClNO2
- Molecular weight
- 259.69
Names & synonyms
3-(2-chlorobenzyl)-1,3-benzoxazol-2(3H)-one609335-17-33-[(2-chlorophenyl)methyl]-1,3-benzoxazol-2-oneSMR0000729143-(2-chlorobenzyl)benzo[d]oxazol-2(3H)-oneTimTec1_007970MLS000114558F1434-0010CHEMBL1487017HMS1556K06HMS2242B18STK894972
Show more names
2(3H)-Benzoxazolone, 3-[(2-chlorophenyl)methyl]-
AKOS000571113CCG-115521IDI1_033624UPCMLD0ENAT5446390:001ST50026265AF-399/417854523-[(2-chlorophenyl)methyl]-3-hydrobenzoxazol-2-oneZ15400263
Database identifiers
- CAS
609335-17-3- PubChem CID
- 829783
- ChEMBL
CHEMBL1487017
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 323
Physicochemical properties
- Boiling point
- 400.5 · 400.5±47.0 °C(Predicted)
- Density
- 1.385 · 1.385±0.06 g/cm3(Predicted)
- pka
- -0.7 · -0.70±0.20(Predicted)
Chemistry & industry
Suppliers2 total
OTAVA-BB[email protected]
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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