1XS
Summary
| Name: | 5-(3-chloro-4-fluorophenyl)furan-2-carboxylic acid |
| Formula: | C11 H6 Cl F O3 |
| Formal charge: | 0 |
| Formula weight: | 240.615 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-(3-chloro-4-fluorophenyl)furan-2-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | 5-(3-chloranyl-4-fluoranyl-phenyl)furan-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1ccc(cc1Cl)c2oc(C(=O)O)cc2 |
| InChI | InChI | 1.03 | InChI=1S/C11H6ClFO3/c12-7-5-6(1-2-8(7)13)9-3-4-10(16-9)11(14)15/h1-5H,(H,14,15) |
| InChIKey | InChI | 1.03 | MGUVQRGVUWXOGD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1oc(cc1)c2ccc(F)c(Cl)c2 |
| SMILES | CACTVS | 3.385 | OC(=O)c1oc(cc1)c2ccc(F)c(Cl)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(c(cc1c2ccc(o2)C(=O)O)Cl)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(c(cc1c2ccc(o2)C(=O)O)Cl)F |
