IRJ
Summary
| Name: | 4-benzylbenzoic acid |
| Formula: | C14 H12 O2 |
| Formal charge: | 0 |
| Formula weight: | 212.244 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-benzylbenzoic acid |
| OpenEye OEToolkits | 2.0.7 | 4-(phenylmethyl)benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1ccc(Cc2ccccc2)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C14H12O2/c15-14(16)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16) |
| InChIKey | InChI | 1.06 | FPHVRPCVNPHPBH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccc(Cc2ccccc2)cc1 |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccc(Cc2ccccc2)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)Cc2ccc(cc2)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)Cc2ccc(cc2)C(=O)O |
