Phenol | SBID = 37 | Compound |
Structure
Molecular Properties
| Interactions: | 10 | ||
| PubChem TPSA/Å2: | 20.2 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 1.5 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 1.0 | ||
| Number of H-Bond Acceptors: | 1.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 79.5 | ||
| Sum Formula: | C6H6O | ||
| M / g/mol: | 94.113 | ||
| Complexity: | 46.0 | ||
| Number of Conformers: | 1.0 |
Identifiers
- Tags: aromatic, typical guest
- Name: Phenol
- Preferred Abbreviation: Phenol
- IUPAC Name: phenol
- CAS: 108-95-2
- CID: 996
- InChiKey: ISWSIDIOOBJBQZ-UHFFFAOYSA-N
- InChi: InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
- CanoSmiles: C1=CC=C(C=C1)O
- IsoSmiles: C1=CC=C(C=C1)O
