1-[Chloro(4-chlorophenoxy)phosphoryl]-3-methyl-2,3-dihydro-1H-imidazol-1-ium
CAS Number: 62420-36-4
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CN(C1)C=C[NH+]1P(Oc(cc1)ccc1Cl)(Cl)=O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: low
Formula
C10H12N2O2Cl2P
Molecular Weight
294.097
Drug-likeness
-21.426
CAS
62420-36-4
InChI key
GTWFTEFXBWMSSX-UHFFFAOYSA-O
SMILES
CN(C1)C=C[NH+]1P(Oc(cc1)ccc1Cl)(Cl)=O
ChemrytIQ
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: low | Reproductive effective: none
| Property | Value |
| CAS Number | 62420-36-4 |
| Molecule Name | 1-[Chloro(4-chlorophenoxy)phosphoryl]-3-methyl-2,3-dihydro-1H-imidazol-1-ium |
| Molecular Formula | C10H12N2O2Cl2P |
| SMILES | CN(C1)C=C[NH+]1P(Oc(cc1)ccc1Cl)(Cl)=O |
| InChI | InChI=1S/C10H11Cl2N2O2P/c1-13-6-7-14(8-13)17(12,15)16-10-4-2-9(11)3-5-10/h2-7H,8H2,1H3/p+1 |
| InChI Key | GTWFTEFXBWMSSX-UHFFFAOYSA-O |
| CanonicalSyTyLFy | 105baa3e310985e9 |
| TotalMolweight | 294.097 |
| Molecular Weight | 294.097 |
| MonoisotopicMass | 293.001344 |
| CLogP | 0.6802 |
| CLogS | -3.065 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 211.53 |
| Relative PSA | 0.22767 |
| PolarSurfaceArea | 43.79 |
| Drug-likeness | -21.426 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | acyl-halogenide type; Cl,Br,I on |
| Shape Index | 0.64706 |
| Molecula Flexibility | 0.60438 |
| Molecular Complexity | 0.67279 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 2 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| StereoCon | unknown chirality |
| Property | Value |
| CAS Number | 62420-36-4 |
| Molecule Name | 1-[Chloro(4-chlorophenoxy)phosphoryl]-3-methyl-2,3-dihydro-1H-imidazol-1-ium |
| Molecular Formula | C10H12N2O2Cl2P |
| SMILES | CN(C1)C=C[NH+]1P(Oc(cc1)ccc1Cl)(Cl)=O |
| InChI | InChI=1S/C10H11Cl2N2O2P/c1-13-6-7-14(8-13)17(12,15)16-10-4-2-9(11)3-5-10/h2-7H,8H2,1H3/p+1 |
| InChI Key | GTWFTEFXBWMSSX-UHFFFAOYSA-O |
| CanonicalSyTyLFy | 105baa3e310985e9 |
| TotalMolweight | 294.097 |
| Molecular Weight | 294.097 |
| MonoisotopicMass | 293.001344 |
| CLogP | 0.6802 |
| CLogS | -3.065 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 211.53 |
| Relative PSA | 0.22767 |
| PolarSurfaceArea | 43.79 |
| Drug-likeness | -21.426 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | acyl-halogenide type; Cl,Br,I on |
| Shape Index | 0.64706 |
| Molecula Flexibility | 0.60438 |
| Molecular Complexity | 0.67279 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 2 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| StereoCon | unknown chirality |
| Property | Value |
| CAS Number | 62420-36-4 |
| Molecule Name | 1-[Chloro(4-chlorophenoxy)phosphoryl]-3-methyl-2,3-dihydro-1H-imidazol-1-ium |
| Molecular Formula | C10H12N2O2Cl2P |
| SMILES | CN(C1)C=C[NH+]1P(Oc(cc1)ccc1Cl)(Cl)=O |
| InChI | InChI=1S/C10H11Cl2N2O2P/c1-13-6-7-14(8-13)17(12,15)16-10-4-2-9(11)3-5-10/h2-7H,8H2,1H3/p+1 |
| InChI Key | GTWFTEFXBWMSSX-UHFFFAOYSA-O |
| CanonicalSyTyLFy | 105baa3e310985e9 |
| TotalMolweight | 294.097 |
| Molecular Weight | 294.097 |
| MonoisotopicMass | 293.001344 |
| CLogP | 0.6802 |
| CLogS | -3.065 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 211.53 |
| Relative PSA | 0.22767 |
| PolarSurfaceArea | 43.79 |
| Drug-likeness | -21.426 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | acyl-halogenide type; Cl,Br,I on |
| Shape Index | 0.64706 |
| Molecula Flexibility | 0.60438 |
| Molecular Complexity | 0.67279 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 2 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| StereoCon | unknown chirality |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 | ChemrytIQ |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 | ChemrytIQ |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 | ChemrytIQ |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 | ChemrytIQ |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 | ChemrytIQ |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 | ChemrytIQ |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 | ChemrytIQ |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 | ChemrytIQ |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 | ChemrytIQ |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 | ChemrytIQ |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 | ChemrytIQ |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 | ChemrytIQ |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 | ChemrytIQ |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 | ChemrytIQ |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 | ChemrytIQ |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 | ChemrytIQ |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 | ChemrytIQ |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 | ChemrytIQ |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 | ChemrytIQ |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 | ChemrytIQ |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 | ChemrytIQ |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 | ChemrytIQ |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 | ChemrytIQ |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 | ChemrytIQ |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 | ChemrytIQ |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 | ChemrytIQ |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 | ChemrytIQ |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 | ChemrytIQ |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 | ChemrytIQ |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 | ChemrytIQ |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 | ChemrytIQ |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 | ChemrytIQ |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 | ChemrytIQ |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 | ChemrytIQ |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 | ChemrytIQ |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 | ChemrytIQ |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 | ChemrytIQ |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 | ChemrytIQ |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 | ChemrytIQ |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 | ChemrytIQ |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 | ChemrytIQ |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 | ChemrytIQ |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 | ChemrytIQ |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 | ChemrytIQ |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 | ChemrytIQ |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 | ChemrytIQ |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 | ChemrytIQ |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 | ChemrytIQ |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 | ChemrytIQ |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 | ChemrytIQ |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 | ChemrytIQ |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 | ChemrytIQ |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 | ChemrytIQ |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 | ChemrytIQ |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 | ChemrytIQ |