J47
Summary
| Name: | 5-bromo-2-(4-chloro-2-hydroxyphenoxy)benzonitrile |
| Formula: | C13 H7 Br Cl N O2 |
| Formal charge: | 0 |
| Formula weight: | 324.557 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-bromo-2-(4-chloro-2-hydroxyphenoxy)benzonitrile |
| OpenEye OEToolkits | 1.7.6 | 5-bromanyl-2-(4-chloranyl-2-oxidanyl-phenoxy)benzenecarbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc2cc(C#N)c(Oc1ccc(Cl)cc1O)cc2 |
| InChI | InChI | 1.03 | InChI=1S/C13H7BrClNO2/c14-9-1-3-12(8(5-9)7-16)18-13-4-2-10(15)6-11(13)17/h1-6,17H |
| InChIKey | InChI | 1.03 | FSWFNCWMADYOIM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1cc(Cl)ccc1Oc2ccc(Br)cc2C#N |
| SMILES | CACTVS | 3.385 | Oc1cc(Cl)ccc1Oc2ccc(Br)cc2C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(c(cc1Cl)O)Oc2ccc(cc2C#N)Br |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(c(cc1Cl)O)Oc2ccc(cc2C#N)Br |
