Chemical : (1-Bromo-3-chloropropyl)benzene
Casrn : 21763-00-8 |
MolName : (1-Bromo-3-chloropropyl)benzene |
MolecularFormula : C9H10BrCl |
Smiles : ClCCC(c1ccccc1)Br |
InChI : InChI=1S/C9H10BrCl/c10-9(6-7-11)8-4-2-1-3-5-8/h1-5,9H,6-7H2/t9-/m0/s1 |
InChIK : SDWVTCNYPZSVQY-VIFPVBQESA-N |
CanonicalSyTyLFy : 3ea3895f8c8b1968 |
TotalMolweight : 233.535 |
Molweight : 233.535 |
MonoisotopicMass : 231.965438 |
CLogP : 3.8801 |
CLogS : -3.324 |
TotalSurfaceArea : 147.33 |
Druglikeness : -9.7602 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : sec./tert. alkyl-bromide/iodide |
Shape Index : 0.72727 |
Molecula Flexibility : 0.58024 |
Molecular Complexity : 0.57807 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 3 |
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 |
|---|---|---|---|---|---|---|
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |