Basic information
- CAS
42023-70-1- Standard SMILES
CC(=O)OC(C(=O)OCc1cccc[nH+]1)c1ccccc1.[Cl-]- InChIKey
SLNPRBQCRIJHDV-UHFFFAOYSA-N- Molecular formula
- C16H16ClNO4
- Average molar mass
- 321.75 g/mol
- Monoisotopic mass
- 321.0767857
Names & identifiers
- Preferred name
- Mandelic acid, 2-pyridylmethyl ester, acetate, hydrochloride
- IUPAC
- pyridin-1-ium-2-ylmethyl 2-acetyloxy-2-phenylacetate chloride
Names & synonyms
MANDELIC ACID, 2-PYRIDYLMETHYL ESTER, ACETATE, HYDROCHLORIDE42023-70-1RefChem:10887912-Pyridylmethyl mandelate acetate hydrochlorideF 1170Methanol, 2-pyridyl-, alpha-acetoxymandelate hydrochlorideBenzeneacetic acid, alpha-hydroxy-, (2-pyridylmethyl)ester, acetate, hydrochloride
Database identifiers
- CAS
42023-70-1- PubChem CID
- 39095
Properties
Computed structural properties
- Topological polar surface area
- 66.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 352
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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