1-chloroethyl ethyl methyl phosphate

C5H12ClO4P — CID 134993680

IUPAC1-chloroethyl ethyl methyl phosphate
SMILESCCOP(=O)(OC)OC(C)Cl
InChIInChI=1S/C5H12ClO4P/c1-4-9-11(7,8-3)10-5(2)6/h5H,4H2,1-3H3
InChIKeySAFGGYMCZFALEJ-UHFFFAOYSA-N
MW202.57 g/mol
LogP2.38
Rot. Bonds5

About 1-chloroethyl ethyl methyl phosphate

1-chloroethyl ethyl methyl phosphate (PubChem CID 134993680) has the molecular formula C5H12ClO4P and a molecular weight of 202.57 g/mol. Its IUPAC name is 1-chloroethyl ethyl methyl phosphate.

Molecular Properties

Compound Name1-chloroethyl ethyl methyl phosphate
PubChem CID134993680
Molecular FormulaC5H12ClO4P
Molecular Weight202.57 g/mol
Exact Mass202.02
IUPAC Name1-chloroethyl ethyl methyl phosphate
SMILESCCOP(=O)(OC)OC(C)Cl
InChIInChI=1S/C5H12ClO4P/c1-4-9-11(7,8-3)10-5(2)6/h5H,4H2,1-3H3
InChIKeySAFGGYMCZFALEJ-UHFFFAOYSA-N
XLogP2.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.57
LogP ≤ 52.38
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 1-chloroethyl ethyl methyl phosphate?
The IUPAC name of 1-chloroethyl ethyl methyl phosphate (CID 134993680) is 1-chloroethyl ethyl methyl phosphate.
What is the SMILES notation for 1-chloroethyl ethyl methyl phosphate?
The canonical SMILES for 1-chloroethyl ethyl methyl phosphate is CCOP(=O)(OC)OC(C)Cl.
What is the InChIKey of 1-chloroethyl ethyl methyl phosphate?
The InChIKey is SAFGGYMCZFALEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12ClO4P/c1-4-9-11(7,8-3)10-5(2)6/h5H,4H2,1-3H3.
What are the key properties of 1-chloroethyl ethyl methyl phosphate?
1-chloroethyl ethyl methyl phosphate has a molecular weight of 202.57 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl ethyl methyl phosphate is sourced from PubChem (CID 134993680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).