Benzoic acid | SBID = 510 | Compound |
Structure
Molecular Properties
| Interactions: | 4 | ||
| PubChem TPSA/Å2: | 37.3 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 1.9 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 1.0 | ||
| Number of H-Bond Acceptors: | 2.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 98.2 | ||
| Sum Formula: | C7H6O2 | ||
| M / g/mol: | 122.12 | ||
| Complexity: | 104.0 | ||
| Number of Conformers: | 2.0 |
Identifiers
- Tags: aromatic, typical guest
- Name: Benzoic acid
- Preferred Abbreviation: Benzoic acid
- IUPAC Name: benzoic acid
- CAS: 65-85-0
- CID: 243
- InChiKey: WPYMKLBDIGXBTP-UHFFFAOYSA-N
- InChi: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
- CanoSmiles: C1=CC=C(C=C1)C(=O)O
- IsoSmiles: C1=CC=C(C=C1)C(=O)O
