Chemical : (2-Bromopropyl)benzene
Casrn : 2114-39-8 |
MolName : (2-Bromopropyl)benzene |
MolecularFormula : C9H11Br |
Smiles : CC(Cc1ccccc1)Br |
InChI : InChI=1S/C9H11Br/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3/t8-/m0/s1 |
InChIK : NVYOCAOZCSNIHR-QMMMGPOBSA-N |
CanonicalSyTyLFy : c4c6d70f72695d55 |
TotalMolweight : 199.09 |
Molweight : 199.09 |
MonoisotopicMass : 198.004411 |
CLogP : 3.1858 |
CLogS : -2.858 |
TotalSurfaceArea : 130.41 |
Druglikeness : -11.91 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : sec./tert. alkyl-bromide/iodide |
Shape Index : 0.7 |
Molecula Flexibility : 0.57769 |
Molecular Complexity : 0.52781 |
Fragments : 1 |
Non HAtoms : 10 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
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 |
|---|---|---|---|---|---|---|
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |