| Formula | C2H2Cl2O |
| MW | 112.94 |
| InChIKey | VGCXGMAHQTYDJK-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 7 |
| Number_Heavy_Atoms | 5 |
| Number_Rings | 0 |
| Number_Bonds | 6 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.28 |
| logP | 0.9906 |
| PSA | 17.07 |
| MR | 21.52 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -54.04078 |
| PM7_Total_Energy_ev | -1101.69767 |
| PM7_Electronic_Energy_ev | -3138.32294 |
| PM7_Dipole_Debye | 2.44279 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -11.277 |
| PM7_LUMO_Energy_ev | -0.631 |
| PM7_COSMO_Area_square_ang | 121.25 |
| PM7_COSMO_Volue_cubic_ang | 108.78 |
| PM7_Electron_Affinity_ev | 0.631 |
| PM7_Ionization_Energy_ev | 11.277 |
| PM7_Energy_Gap_ev | 10.646 |
| PM7_Global_Hardness_ev | 5.323 |
| PM7_Global_Softness_ev | 0.187863986473793 |
| PM7_Chemical_Potential_ev | -5.954 |
| PM7_Electronigativity_ev | 5.954 |
| PM7_Back_Donation_Energy_ev | -1.33075 |
| PM7_Electrophilicity_ev | 3.329900056359196 |
| OPENEYE_Name | 2-chloroacetyl chloride |
| SMILES | C(=O)(CCl)Cl |
| Canonical_SMILES | ClCC(=O)Cl |
| InChI | 1/C2H2Cl2O/c3-1-2(4)5/h1H2 |
| InChI_3D | 1S/C2H2Cl2O/c3-1-2(4)5/h1H2 |
| AuxInfo | 1/0/N:2,1,5,4,3/rA:7nCCOClClHH/rB:s1;d1;s1;s2;s2;s2;/rC:;-.5,-.866,0;1,0,0;-.5,.866,0;-1,-1.7321,0;-.933,-.616,0;-.067,-1.116,0; |
| Duplicates | ChEBI34624 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34624.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34624.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34624.sdf |