1-chloro-3-dimethoxyphosphorylpropane

C5H12ClO3P — CID 15354100

IUPAC1-chloro-3-dimethoxyphosphorylpropane
SMILESCOP(=O)(CCCCl)OC
InChIInChI=1S/C5H12ClO3P/c1-8-10(7,9-2)5-3-4-6/h3-5H2,1-2H3
InChIKeyMZCHTWQJXPFAOW-UHFFFAOYSA-N
MW186.57 g/mol
LogP2.10
Rot. Bonds5

About 1-chloro-3-dimethoxyphosphorylpropane

1-chloro-3-dimethoxyphosphorylpropane (PubChem CID 15354100) has the molecular formula C5H12ClO3P and a molecular weight of 186.57 g/mol. Its IUPAC name is 1-chloro-3-dimethoxyphosphorylpropane.

Molecular Properties

Compound Name1-chloro-3-dimethoxyphosphorylpropane
PubChem CID15354100
Molecular FormulaC5H12ClO3P
Molecular Weight186.57 g/mol
Exact Mass186.02
IUPAC Name1-chloro-3-dimethoxyphosphorylpropane
SMILESCOP(=O)(CCCCl)OC
InChIInChI=1S/C5H12ClO3P/c1-8-10(7,9-2)5-3-4-6/h3-5H2,1-2H3
InChIKeyMZCHTWQJXPFAOW-UHFFFAOYSA-N
XLogP2.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.57
LogP ≤ 52.10
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)-, dimethyl ester
CID 10942927
Diethyl P-(1-chloroethyl)phosphonate
CID 11830457
1-Chloro-3-diethoxyphosphoryl-propane
CID 13323297
1-Chloro-1-dimethoxyphosphoryl-3,3-difluoropropane
CID 178336668
Ethyl 1-(2-chloroethyl)-methylphosphinate
CID 86691708
1-Chloropropyl-ethoxy-oxophosphanium
CID 85703785
3-Chlorobutylphosphonic acid
CID 129804554
1-Chloro-1-[chloro(ethoxy)phosphoryl]propane
CID 10560154
1-Chloro-1-[ethoxy(methyl)phosphoryl]propane
CID 10750004
2-Chloroethyl-ethoxy-oxophosphanium
CID 12736532
2-Chloro-2-dimethoxyphosphorylpropane
CID 13677175

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-dimethoxyphosphorylpropane?
The IUPAC name of 1-chloro-3-dimethoxyphosphorylpropane (CID 15354100) is 1-chloro-3-dimethoxyphosphorylpropane.
What is the SMILES notation for 1-chloro-3-dimethoxyphosphorylpropane?
The canonical SMILES for 1-chloro-3-dimethoxyphosphorylpropane is COP(=O)(CCCCl)OC.
What is the InChIKey of 1-chloro-3-dimethoxyphosphorylpropane?
The InChIKey is MZCHTWQJXPFAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12ClO3P/c1-8-10(7,9-2)5-3-4-6/h3-5H2,1-2H3.
What are the key properties of 1-chloro-3-dimethoxyphosphorylpropane?
1-chloro-3-dimethoxyphosphorylpropane has a molecular weight of 186.57 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-dimethoxyphosphorylpropane is sourced from PubChem (CID 15354100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).