4-bromobenzoic acid | SBID = 1182 | Compound |
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | 37.3 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 2.9 | ||
| 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: | 120.7 | ||
| Sum Formula: | C7H5BrO2 | ||
| M / g/mol: | 201.02 | ||
| Complexity: | 128.0 | ||
| Number of Conformers: | 2.0 |
Identifiers
- Tags:
- Name: 4-bromobenzoic acid
- Preferred Abbreviation: 4-Bromobenzoic acid
- IUPAC Name: 4-bromobenzoic acid
- CAS: 586-76-5
- CID: 11464
- InChiKey: TUXYZHVUPGXXQG-UHFFFAOYSA-N
- InChi: InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
- CanoSmiles: C1=CC(=CC=C1C(=O)O)Br
- IsoSmiles: C1=CC(=CC=C1C(=O)O)Br
