Anisole
Formula:C7H8O
CAS:100-66-3
| Property | Value |
| Casrn | 100-66-3 |
| MolName | Anisole |
| MolecularFormula | C7H8O |
| Smiles | COc1ccccc1 |
| InChI | InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3 |
| InChIK | RDOXTESZEPMUJZ-UHFFFAOYSA-N |
| CanonicalSyTyLFy | f2215cbce6b2120 |
| TotalMolweight | 108.14 |
| Molweight | 108.14 |
| MonoisotopicMass | 108.057515 |
| CLogP | 1.5896 |
| CLogS | -1.634 |
| H Acceptors | 1 |
| TotalSurfaceArea | 95.52 |
| Relative PSA | 0.10469 |
| PolarSurfaceArea | 9.23 |
| Druglikeness | -2.0846 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.75 |
| Molecula Flexibility | 0.31144 |
| Molecular Complexity | 0.54931 |
| Fragments | 1 |
| Non HAtoms | 8 |
| NonCHAtoms | 1 |
| Electronegative Atoms | 1 |
| Rotatable Bond | 1 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |