27N
Summary
| Name: | 4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol |
| Formula: | C14 H11 Cl3 O2 |
| Formal charge: | 0 |
| Formula weight: | 317.595 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol |
| OpenEye OEToolkits | 1.7.6 | 4-[2,2,2-tris(chloranyl)-1-(4-hydroxyphenyl)ethyl]phenol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | ClC(Cl)(Cl)C(c1ccc(O)cc1)c2ccc(O)cc2 |
| InChI | InChI | 1.03 | InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H |
| InChIKey | InChI | 1.03 | IUGDILGOLSSKNE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccc(cc1)C(c2ccc(O)cc2)C(Cl)(Cl)Cl |
| SMILES | CACTVS | 3.385 | Oc1ccc(cc1)C(c2ccc(O)cc2)C(Cl)(Cl)Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C(c2ccc(cc2)O)C(Cl)(Cl)Cl)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C(c2ccc(cc2)O)C(Cl)(Cl)Cl)O |
