2,2-dichloroethyl dimethyl phosphate

C4H9Cl2O4P — CID 15148255

IUPAC2,2-dichloroethyl dimethyl phosphate
SMILESCOP(=O)(OC)OCC(Cl)Cl
InChIInChI=1S/C4H9Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h4H,3H2,1-2H3
InChIKeyZYRWHPOKHQYRRQ-UHFFFAOYSA-N
MW222.99 g/mol
LogP2.21
Rot. Bonds5

About 2,2-dichloroethyl dimethyl phosphate

2,2-dichloroethyl dimethyl phosphate (PubChem CID 15148255) has the molecular formula C4H9Cl2O4P and a molecular weight of 222.99 g/mol. Its IUPAC name is 2,2-dichloroethyl dimethyl phosphate.

Molecular Properties

Compound Name2,2-dichloroethyl dimethyl phosphate
PubChem CID15148255
Molecular FormulaC4H9Cl2O4P
Molecular Weight222.99 g/mol
Exact Mass221.96
IUPAC Name2,2-dichloroethyl dimethyl phosphate
SMILESCOP(=O)(OC)OCC(Cl)Cl
InChIInChI=1S/C4H9Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h4H,3H2,1-2H3
InChIKeyZYRWHPOKHQYRRQ-UHFFFAOYSA-N
XLogP2.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.99
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloroethyl dimethyl phosphate?
The IUPAC name of 2,2-dichloroethyl dimethyl phosphate (CID 15148255) is 2,2-dichloroethyl dimethyl phosphate.
What is the SMILES notation for 2,2-dichloroethyl dimethyl phosphate?
The canonical SMILES for 2,2-dichloroethyl dimethyl phosphate is COP(=O)(OC)OCC(Cl)Cl.
What is the InChIKey of 2,2-dichloroethyl dimethyl phosphate?
The InChIKey is ZYRWHPOKHQYRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h4H,3H2,1-2H3.
What are the key properties of 2,2-dichloroethyl dimethyl phosphate?
2,2-dichloroethyl dimethyl phosphate has a molecular weight of 222.99 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloroethyl dimethyl phosphate is sourced from PubChem (CID 15148255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).