1-chloro-3-diethoxyphosphorylpropane

C7H16ClO3P — CID 13323297

IUPAC1-chloro-3-diethoxyphosphorylpropane
SMILESCCOP(=O)(CCCCl)OCC
InChIInChI=1S/C7H16ClO3P/c1-3-10-12(9,11-4-2)7-5-6-8/h3-7H2,1-2H3
InChIKeyXVLSVVVQJFTZNJ-UHFFFAOYSA-N
MW214.63 g/mol
LogP2.88
Rot. Bonds7

About 1-chloro-3-diethoxyphosphorylpropane

1-chloro-3-diethoxyphosphorylpropane (PubChem CID 13323297) has the molecular formula C7H16ClO3P and a molecular weight of 214.63 g/mol. Its IUPAC name is 1-chloro-3-diethoxyphosphorylpropane.

Molecular Properties

Compound Name1-chloro-3-diethoxyphosphorylpropane
PubChem CID13323297
Molecular FormulaC7H16ClO3P
Molecular Weight214.63 g/mol
Exact Mass214.05
IUPAC Name1-chloro-3-diethoxyphosphorylpropane
SMILESCCOP(=O)(CCCCl)OCC
InChIInChI=1S/C7H16ClO3P/c1-3-10-12(9,11-4-2)7-5-6-8/h3-7H2,1-2H3
InChIKeyXVLSVVVQJFTZNJ-UHFFFAOYSA-N
XLogP2.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.63
LogP ≤ 52.88
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
Dipropyl chloromethylphosphonate
CID 294544
Phosphonic acid, (2-chloro-1-methylethyl)-, bis(2-chloro-1-methylethyl) ester
CID 110959
Phosphonic acid, (2-chloroethyl)-, monoethyl ester
CID 211662
Bis(3-chloropropyl)(3-chloropropyl)phosphonate
CID 237876
Diethyl P-(1-chloroethyl)phosphonate
CID 11830457
Ethyl 1-(2-chloroethyl)-methylphosphinate
CID 86691708
4-Chloro-1-diethoxyphosphoryl-1-fluorobutane
CID 10752983
Diisopropyl-(2-chloroethyl)-phosphonate
CID 2773757
Ethyl 2-Chloroethylphosphonochloridate
CID 13587364
O,O-diisopropyl (3-chloropropyl)phosphonate
CID 9124920
Dimethyl-3-chloropropylphosphonate
CID 15354100

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-diethoxyphosphorylpropane?
The IUPAC name of 1-chloro-3-diethoxyphosphorylpropane (CID 13323297) is 1-chloro-3-diethoxyphosphorylpropane.
What is the SMILES notation for 1-chloro-3-diethoxyphosphorylpropane?
The canonical SMILES for 1-chloro-3-diethoxyphosphorylpropane is CCOP(=O)(CCCCl)OCC.
What is the InChIKey of 1-chloro-3-diethoxyphosphorylpropane?
The InChIKey is XVLSVVVQJFTZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16ClO3P/c1-3-10-12(9,11-4-2)7-5-6-8/h3-7H2,1-2H3.
What are the key properties of 1-chloro-3-diethoxyphosphorylpropane?
1-chloro-3-diethoxyphosphorylpropane has a molecular weight of 214.63 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-diethoxyphosphorylpropane is sourced from PubChem (CID 13323297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).