Mol Weight - 231.121
Smiles - CC(C)C(C(Cl)=O)c(cc1)ccc1Cl
InChI - BWPYAVCZZUTOBY-UHFFFAOYSA-N
InChIKey - InChI=1S/C11H12Cl2O/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3
| Property Name | Property Value |
| Mol Name | 2-(4-Chloro Phenyl )-3-Methyl Butyryl Chloride |
| Molweight | 231.121 |
| Monoisotopic Mass | 230.026519 |
| Clogp | 3.2309 |
| Clogs | -3.204 |
| H Acceptors | 1 |
| Total Surface Area | 171.37 |
| Relative Psa | 0.076093 |
| Polar Surface Area | 17.07 |
| Druglikeness | -9.9097 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Shape Index | 0.57143 |
| Molecular Flexibility | 0.5544 |
| Molecular Complexity | 0.60693 |
| Fragments | 1 |
| Non H Atoms | 14 |
| Non Ch Atoms | 3 |
| Electronegative Atoms | 3 |
| Stereo Centers | 1 |
| Rotatable Bonds | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3 Atoms | 4 |
| Symmetric Atoms | 3 |
| Smiles | CC(C)C(C(Cl)=O)c(cc1)ccc1Cl |
| InChIKey | InChI=1S/C11H12Cl2O/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3 |
| InChI | BWPYAVCZZUTOBY-UHFFFAOYSA-N |
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1 — 2-(4-Chloro Phenyl )-3-Methyl Butyryl Chloride | 2 — 2-(4-Chloro Phenyl )-3-Methyl Butyryl Chloride