Chemical : (1,2-Dichloropropan-2-yl)benzene
Casrn : 17221-23-7 |
MolName : (1,2-Dichloropropan-2-yl)benzene |
MolecularFormula : C9H10Cl2 |
Smiles : CC(CCl)(c1ccccc1)Cl |
InChI : InChI=1S/C9H10Cl2/c1-9(11,7-10)8-5-3-2-4-6-8/h2-6H,7H2,1H3/t9-/m0/s1 |
InChIK : BLPAYKFIJGYEJZ-VIFPVBQESA-N |
CanonicalSyTyLFy : de559d295f05c8bd |
TotalMolweight : 189.084 |
Molweight : 189.084 |
MonoisotopicMass : 188.015954 |
CLogP : 3.2689 |
CLogS : -3.834 |
TotalSurfaceArea : 140.53 |
Druglikeness : -4.523 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : allyl/benzyl chloride |
Shape Index : 0.63636 |
Molecula Flexibility : 0.59777 |
Molecular Complexity : 0.6089 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Symmetricatoms : 2 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |