4AY
Summary
| Name: | 4-(bromomethyl)benzoic acid |
| Formula: | C8 H7 Br O2 |
| Formal charge: | 0 |
| Formula weight: | 215.044 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-(bromomethyl)benzoic acid |
| OpenEye OEToolkits | 1.9.2 | 4-(bromomethyl)benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | BrCc1ccc(C(=O)O)cc1 |
| InChI | InChI | 1.03 | InChI=1S/C8H7BrO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11) |
| InChIKey | InChI | 1.03 | CQQSQBRPAJSTFB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccc(CBr)cc1 |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccc(CBr)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1CBr)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1CBr)C(=O)O |
