2-acetyloxy-2-phenylacetic acid | SBID = 2539 | Compound |
Structure
Molecular Properties
| Interactions: | 2 | ||
| PubChem TPSA/Å2: | 63.6 | ||
| Ertl TPSA/Å2: | 63.6 | ||
| Hydrophilicity (PubChem XLogP): | 1.4 | ||
| Hydrophilicity (Cheng XLogP3): | 2.29 | ||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 1.0 | ||
| Number of H-Bond Acceptors: | 4.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 1.0 | ||
| 3D Volume/Å3: | 148.9 | ||
| Sum Formula: | C10H10O4 | ||
| M / g/mol: | 194.18 | ||
| Complexity: | 218.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags:
- Name: 2-acetyloxy-2-phenylacetic acid
- Preferred Abbreviation: O-acetyl mandelic acid
- IUPAC Name: 2-acetyloxy-2-phenylacetic acid
- CAS:
- CID: 225215
- InChiKey: OBCUSTCTKLTMBX-UHFFFAOYSA-N
- InChi: InChI=1S/C10H10O4/c1-7(11)14-9(10(12)13)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,12,13)
- CanoSmiles: CC(=O)OC(C1=CC=CC=C1)C(=O)O
- IsoSmiles: CC(=O)OC(C1=CC=CC=C1)C(=O)O
