Chemical : (2-Methylphenyl)(oxo)acetyl chloride
Casrn : 149922-98-5 |
MolName : (2-Methylphenyl)(oxo)acetyl chloride |
MolecularFormula : C9H7O2Cl |
Smiles : Cc(cccc1)c1C(C(Cl)=O)=O |
InChI : InChI=1S/C9H7ClO2/c1-6-4-2-3-5-7(6)8(11)9(10)12/h2-5H,1H3 |
InChIK : GVRPKESIOBPWTO-UHFFFAOYSA-N |
CanonicalSyTyLFy : e915165a9ab60ce2 |
TotalMolweight : 182.606 |
Molweight : 182.606 |
MonoisotopicMass : 182.013457 |
CLogP : 0.9803 |
CLogS : -2.195 |
H Acceptors : 2 |
TotalSurfaceArea : 136.44 |
Relative PSA : 0.19115 |
PolarSurfaceArea : 34.14 |
Druglikeness : -14.821 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : acyl-halogenide type |
Shape Index : 0.58333 |
Molecula Flexibility : 0.54436 |
Molecular Complexity : 0.6452 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |