1-(1-chloro-2-dichlorophosphorylethoxy)butane

C6H12Cl3O2P — CID 12540864

IUPAC1-(1-chloro-2-dichlorophosphorylethoxy)butane
SMILESCCCCOC(Cl)CP(=O)(Cl)Cl
InChIInChI=1S/C6H12Cl3O2P/c1-2-3-4-11-6(7)5-12(8,9)10/h6H,2-5H2,1H3
InChIKeyGQMRDPJONMFQML-UHFFFAOYSA-N
MW253.49 g/mol
LogP4.04
Rot. Bonds6

About 1-(1-chloro-2-dichlorophosphorylethoxy)butane

1-(1-chloro-2-dichlorophosphorylethoxy)butane (PubChem CID 12540864) has the molecular formula C6H12Cl3O2P and a molecular weight of 253.49 g/mol. Its IUPAC name is 1-(1-chloro-2-dichlorophosphorylethoxy)butane.

Molecular Properties

Compound Name1-(1-chloro-2-dichlorophosphorylethoxy)butane
PubChem CID12540864
Molecular FormulaC6H12Cl3O2P
Molecular Weight253.49 g/mol
Exact Mass251.96
IUPAC Name1-(1-chloro-2-dichlorophosphorylethoxy)butane
SMILESCCCCOC(Cl)CP(=O)(Cl)Cl
InChIInChI=1S/C6H12Cl3O2P/c1-2-3-4-11-6(7)5-12(8,9)10/h6H,2-5H2,1H3
InChIKeyGQMRDPJONMFQML-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.49
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-chloropropoxy)icosane
CID 139652082
1-chloro-1-(2-methoxyethoxy)pentane
CID 175041479
tributyl phosphate;trihydrochloride
CID 173157313
4-chloro-4-pentoxybutan-2-ol
CID 88677691
(2R,3S)-3-butoxy-2-methylbutanoyl chloride
CID 57059107
bis(3-butoxybutan-2-yl) hydrogen phosphate
CID 139431135
3-butoxybutan-2-yl dihydrogen phosphate
CID 139431139
1-[butoxy(chloro)phosphoryl]oxybutane;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane
CID 88815349
methane;1-propan-2-yloxybutane
CID 158518476
1,1,4,4-tetrabutoxybutane
CID 139887225
1-propan-2-yloxybutane;zirconium
CID 174617524
1,1,3,3-tetrabutoxypropan-2-one
CID 546234

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-2-dichlorophosphorylethoxy)butane?
The IUPAC name of 1-(1-chloro-2-dichlorophosphorylethoxy)butane (CID 12540864) is 1-(1-chloro-2-dichlorophosphorylethoxy)butane.
What is the SMILES notation for 1-(1-chloro-2-dichlorophosphorylethoxy)butane?
The canonical SMILES for 1-(1-chloro-2-dichlorophosphorylethoxy)butane is CCCCOC(Cl)CP(=O)(Cl)Cl.
What is the InChIKey of 1-(1-chloro-2-dichlorophosphorylethoxy)butane?
The InChIKey is GQMRDPJONMFQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Cl3O2P/c1-2-3-4-11-6(7)5-12(8,9)10/h6H,2-5H2,1H3.
What are the key properties of 1-(1-chloro-2-dichlorophosphorylethoxy)butane?
1-(1-chloro-2-dichlorophosphorylethoxy)butane has a molecular weight of 253.49 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-2-dichlorophosphorylethoxy)butane is sourced from PubChem (CID 12540864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).