1-chloro-2-dimethoxyphosphorylethane

C4H10ClO3P — CID 10942927

IUPAC1-chloro-2-dimethoxyphosphorylethane
SMILESCOP(=O)(CCCl)OC
InChIInChI=1S/C4H10ClO3P/c1-7-9(6,8-2)4-3-5/h3-4H2,1-2H3
InChIKeyJHELPZPQEIPEQR-UHFFFAOYSA-N
MW172.55 g/mol
LogP1.71
Rot. Bonds4

About 1-chloro-2-dimethoxyphosphorylethane

1-chloro-2-dimethoxyphosphorylethane (PubChem CID 10942927) has the molecular formula C4H10ClO3P and a molecular weight of 172.55 g/mol. Its IUPAC name is 1-chloro-2-dimethoxyphosphorylethane.

Molecular Properties

Compound Name1-chloro-2-dimethoxyphosphorylethane
PubChem CID10942927
Molecular FormulaC4H10ClO3P
Molecular Weight172.55 g/mol
Exact Mass172.01
IUPAC Name1-chloro-2-dimethoxyphosphorylethane
SMILESCOP(=O)(CCCl)OC
InChIInChI=1S/C4H10ClO3P/c1-7-9(6,8-2)4-3-5/h3-4H2,1-2H3
InChIKeyJHELPZPQEIPEQR-UHFFFAOYSA-N
XLogP1.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.55
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Diethyl (2-chloroethyl)phosphonate
CID 25250
Phosphonic acid, (2-chloroethyl)-, monoethyl ester
CID 211662
Diethyl P-(1-chloroethyl)phosphonate
CID 11830457
Ethyl 1-(2-chloroethyl)-methylphosphinate
CID 86691708
Ethyl 2-Chloroethylphosphonochloridate
CID 13587364
Dimethyl-3-chloropropylphosphonate
CID 15354100
1-Chloropropyl-ethoxy-oxophosphanium
CID 85703785
2-Chloroethyl methyl methylphosphonate
CID 129812589
1-Chloro-1-[ethoxy(methyl)phosphoryl]ethane
CID 10654742
1-Chloro-1-[chloro(ethoxy)phosphoryl]ethane
CID 11275526
1-Chloro-2-[ethyl(methyl)phosphoryl]oxyethane
CID 21602847
2-Chloroethyl-ethoxy-oxophosphanium
CID 12736532

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-dimethoxyphosphorylethane?
The IUPAC name of 1-chloro-2-dimethoxyphosphorylethane (CID 10942927) is 1-chloro-2-dimethoxyphosphorylethane.
What is the SMILES notation for 1-chloro-2-dimethoxyphosphorylethane?
The canonical SMILES for 1-chloro-2-dimethoxyphosphorylethane is COP(=O)(CCCl)OC.
What is the InChIKey of 1-chloro-2-dimethoxyphosphorylethane?
The InChIKey is JHELPZPQEIPEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10ClO3P/c1-7-9(6,8-2)4-3-5/h3-4H2,1-2H3.
What are the key properties of 1-chloro-2-dimethoxyphosphorylethane?
1-chloro-2-dimethoxyphosphorylethane has a molecular weight of 172.55 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-dimethoxyphosphorylethane is sourced from PubChem (CID 10942927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).