4-Methylbenzoic acid | SBID = 511 | Compound |
Structure
Molecular Properties
| Interactions: | 4 | ||
| PubChem TPSA/Å2: | 37.3 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 2.3 | ||
| 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: | 110.7 | ||
| Sum Formula: | C8H8O2 | ||
| M / g/mol: | 136.15 | ||
| Complexity: | 123.0 | ||
| Number of Conformers: | 2.0 |
Identifiers
- Tags: aromatic, typical guest
- Name: 4-Methylbenzoic acid
- Preferred Abbreviation: p-Toluic acid
- IUPAC Name: 4-methylbenzoic acid
- CAS: 99-94-5
- CID: 7470
- InChiKey: LPNBBFKOUUSUDB-UHFFFAOYSA-N
- InChi: InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)
- CanoSmiles: CC1=CC=C(C=C1)C(=O)O
- IsoSmiles: CC1=CC=C(C=C1)C(=O)O
