Basic information
- CAS
58902-62-8- Standard SMILES
CC(C(=O)O)c1cccc2nc(-c3ccc(Cl)cc3)oc12- InChIKey
SOMWHIGQBXDHPP-UHFFFAOYSA-N- Molecular formula
- C16H12ClNO3
- Average molar mass
- 301.72 g/mol
- Monoisotopic mass
- 301.0505709
Names & identifiers
- Preferred name
- 7-Benzoxazoleacetic acid, 2-(4-chlorophenyl)-alpha-methyl-
- IUPAC
- 2-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]propanoic acid
- English name
- 2-(4-Chlorophenyl)-α-methyl-7-benzoxazoleacetic acid
- Molecular formula
- C16H12ClNO3
- Molecular weight
- 301.73
Names & synonyms
BRN 11394922-(4-Chlorophenyl)-alpha-methyl-7-benzoxazoleacetic acid58902-62-87-BENZOXAZOLEACETIC ACID, 2-(4-CHLOROPHENYL)-alpha-METHYL-RefChem:3103172-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]propanoic acidCHEMBL3275258DTXSID709744062-(4-Chlorophenyl)-α-methyl-7-benzoxazoleacetic acid7-Benzoxazoleacetic acid, 2-(4-chlorophenyl)-α-methyl-2-[2-(4-chloro-phenyl)-benzooxazol-7-yl]-propionic acid
Database identifiers
- CAS
58902-62-8- PubChem CID
- 42874
- DTXSID
DTXSID70974406- ChEMBL
CHEMBL3275258- Nikkaji
- J67.861I
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 384
Physicochemical properties
- Melting point
- 198 · 198-199 °C(Solv: methanol (67-56-1))
- Boiling point
- 446.2 · 446.2±30.0 °C(Predicted)
- Density
- 1.362 · 1.362±0.06 g/cm3(Predicted)
- pka
- 4.3 · 4.30±0.30(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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