Chemical : (2-Methylphenyl)(triphenyl)phosphanium bromide
Casrn : 188962-84-7 |
MolName : (2-Methylphenyl)(triphenyl)phosphanium bromide |
MolecularFormula : Br.C25H22P |
Smiles : Cc(cccc1)c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-] |
InChI : InChI=1S/C25H22P.BrH/c1-21-13-11-12-20-25(21)26(22-14-5-2-6-15-22,23-16-7-3-8-17-23)24-18-9-4-10-19-24;/h2-20H,1H3;1H/q+1;/p-1 |
InChIK : VDRZXZXMHDKJLN-UHFFFAOYSA-M |
CanonicalSyTyLFy : d82c0529d05dfc11 |
TotalMolweight : 433.328 |
Molweight : 353.424 |
MonoisotopicMass : 353.145912 |
CLogP : 6.9923 |
CLogS : -6.902 |
TotalSurfaceArea : 278.3 |
Druglikeness : -10.85 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : phosphonium |
Shape Index : 0.34615 |
Molecula Flexibility : 0.4193 |
Molecular Complexity : 0.64283 |
Fragments : 2 |
Non HAtoms : 26 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 4 |
Aromatic Atoms : 24 |
Sp3Atoms : 2 |
Symmetricatoms : 14 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |