5-Benzoxazoleacetic acid, 2-(4-chlorophenyl)-alpha-methyl-, ethyl ester
Basic information
- CAS
51234-41-4- Standard SMILES
CCOC(=O)C(C)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1- InChIKey
MUAYIAAIKPJCDG-UHFFFAOYSA-N- Molecular formula
- C18H16ClNO3
- Average molar mass
- 329.8 g/mol
- Monoisotopic mass
- 329.0818711
Names & identifiers
- Preferred name
- 5-Benzoxazoleacetic acid, 2-(4-chlorophenyl)-alpha-methyl-, ethyl ester
- IUPAC
- ethyl 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate
- English name
- 2-(4-Chlorophenyl)-α-methyl-5-benzoxazoleacetic acid ethyl ester
- Molecular formula
- C18H16ClNO3
- Molecular weight
- 329.78
Names & synonyms
51234-41-4BRN 1020036Ethyl 2-(4-chlorophenyl)-alpha-methyl-5-benzoxazoleacetate5-BENZOXAZOLEACETIC ACID, 2-(4-CHLOROPHENYL)-alpha-METHYL-, ETHYL ESTERRefChem:301266Benoxaprofen Ethyl Ester2-(4-Chlorophenyl)-alpha-methyl-5-benzoxazoleacetic acid ethyl esterethyl 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoateDTXSID009655092-(4-Chlorophenyl)-α-methyl-5-benzoxazoleacetic acid ethyl ester5-Benzoxazoleacetic acid, 2-(4-chlorophenyl)-α-methyl-, ethyl ester
Database identifiers
- CAS
51234-41-4- PubChem CID
- 39947
- DTXSID
DTXSID00965509- Nikkaji
- J67.862G
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 411
Physicochemical properties
- Melting point
- 59 · 59-61 °C(Solv: ethanol (64-17-5); water (7732-18-5))
- Boiling point
- 418.4 · 418.4±30.0 °C(Predicted)
- Density
- 1.252 · 1.252±0.06 g/cm3(Predicted)
- pka
- 0.38 · 0.38±0.10(Predicted)
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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