Basic information
- CAS
76751-97-8- Standard SMILES
O=C(O)Cn1c(=O)oc2cc(C(=O)c3ccc(Cl)cc3)ccc21- InChIKey
AVWIEMIEXTZTPP-UHFFFAOYSA-N- Molecular formula
- C16H10ClNO5
- Average molar mass
- 331.7 g/mol
- Monoisotopic mass
- 331.0247501
Names & identifiers
- Preferred name
- 3-Benzoxazolineacetic acid, 6-(p-chlorobenzoyl)-2-oxo-
- IUPAC
- 2-[6-(4-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
Names & synonyms
BRN 56138566-(p-Chlorobenzoyl)-2-oxo-3-benzoxazolineacetic acid76751-97-83-BENZOXAZOLINEACETIC ACID, 6-(p-CHLOROBENZOYL)-2-OXO-RefChem:276922DTXSID50998064[6-(4-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3(2H)-yl]acetic acid
Database identifiers
- CAS
76751-97-8- PubChem CID
- 53529
- DTXSID
DTXSID50998064- Nikkaji
- J67.920H
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 83.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 503
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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