4-Cyanobenzoic acid | SBID = 1036 | Compound |
Structure
Molecular Properties
| Interactions: | 4 | ||
| PubChem TPSA/Å2: | 61.1 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 1.6 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 1.0 | ||
| Number of H-Bond Acceptors: | 3.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 116.2 | ||
| Sum Formula: | C8H5NO2 | ||
| M / g/mol: | 147.13 | ||
| Complexity: | 195.0 | ||
| Number of Conformers: | 2.0 |
Identifiers
- Tags: aromatic, typical guest
- Name: 4-Cyanobenzoic acid
- Preferred Abbreviation: 4-Cyanobenzoic acid
- IUPAC Name: 4-cyanobenzoic acid
- CAS: 619-65-8
- CID: 12087
- InChiKey: ADCUEPOHPCPMCE-UHFFFAOYSA-N
- InChi: InChI=1S/C8H5NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H,10,11)
- CanoSmiles: C1=CC(=CC=C1C#N)C(=O)O
- IsoSmiles: C1=CC(=CC=C1C#N)C(=O)O
