Chemical : (1-Chloro-1-methylethyl)benzene
Casrn : 934-53-2 |
MolName : (1-Chloro-1-methylethyl)benzene |
MolecularFormula : C9H11Cl |
Smiles : CC(C)(c1ccccc1)Cl |
InChI : InChI=1S/C9H11Cl/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3 |
InChIK : KPJKMUJJFXZGAX-UHFFFAOYSA-N |
CanonicalSyTyLFy : 370f43f92779b414 |
TotalMolweight : 154.639 |
Molweight : 154.639 |
MonoisotopicMass : 154.054927 |
CLogP : 3.0396 |
CLogS : -3.433 |
TotalSurfaceArea : 123.61 |
Druglikeness : -5.0336 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : low |
Irritant : low |
Nasty Functions : allyl/benzyl chloride |
Shape Index : 0.6 |
Molecula Flexibility : 0.50014 |
Molecular Complexity : 0.55452 |
Fragments : 1 |
Non HAtoms : 10 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Symmetricatoms : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |