1-chloro-1-[ethoxy(methyl)phosphoryl]ethane

C5H12ClO2P — CID 10654742

IUPAC1-chloro-1-[ethoxy(methyl)phosphoryl]ethane
SMILESCCOP(C)(=O)C(C)Cl
InChIInChI=1S/C5H12ClO2P/c1-4-8-9(3,7)5(2)6/h5H,4H2,1-3H3
InChIKeyHJXWQYUNOYIYCW-UHFFFAOYSA-N
MW170.58 g/mol
LogP2.52
Rot. Bonds3

About 1-chloro-1-[ethoxy(methyl)phosphoryl]ethane

1-chloro-1-[ethoxy(methyl)phosphoryl]ethane (PubChem CID 10654742) has the molecular formula C5H12ClO2P and a molecular weight of 170.58 g/mol. Its IUPAC name is 1-chloro-1-[ethoxy(methyl)phosphoryl]ethane.

Molecular Properties

Compound Name1-chloro-1-[ethoxy(methyl)phosphoryl]ethane
PubChem CID10654742
Molecular FormulaC5H12ClO2P
Molecular Weight170.58 g/mol
Exact Mass170.03
IUPAC Name1-chloro-1-[ethoxy(methyl)phosphoryl]ethane
SMILESCCOP(C)(=O)C(C)Cl
InChIInChI=1S/C5H12ClO2P/c1-4-8-9(3,7)5(2)6/h5H,4H2,1-3H3
InChIKeyHJXWQYUNOYIYCW-UHFFFAOYSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.58
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Bis(2-chloroethyl) P-(2-chloroethyl)phosphonate
CID 80518
Diethyl (2-chloroethyl)phosphonate
CID 25250
Phosphonic acid, P-(chloromethyl)-, diethyl ester
CID 76633
Bis(2-chloroethyl) methylphosphonate
CID 5018110
Ethyl (chloromethyl)(methyl)phosphinate
CID 10630760
Phosphonic acid, (2-chloroethyl)-, monoethyl ester
CID 211662
Ethyl bis(chloromethyl)phosphinate
CID 518739
Phosphonic acid, (2-chloroethyl)-, dimethyl ester
CID 10942927
Diethyl P-(1-chloroethyl)phosphonate
CID 11830457
1-Chloro-3-diethoxyphosphoryl-propane
CID 13323297
Methyl(vinyl)phosphinic acid 2-chloroethylester
CID 14512990
1-Chloro-2-dimethylphosphoryloxyethane
CID 22748658

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-[ethoxy(methyl)phosphoryl]ethane?
The IUPAC name of 1-chloro-1-[ethoxy(methyl)phosphoryl]ethane (CID 10654742) is 1-chloro-1-[ethoxy(methyl)phosphoryl]ethane.
What is the SMILES notation for 1-chloro-1-[ethoxy(methyl)phosphoryl]ethane?
The canonical SMILES for 1-chloro-1-[ethoxy(methyl)phosphoryl]ethane is CCOP(C)(=O)C(C)Cl.
What is the InChIKey of 1-chloro-1-[ethoxy(methyl)phosphoryl]ethane?
The InChIKey is HJXWQYUNOYIYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12ClO2P/c1-4-8-9(3,7)5(2)6/h5H,4H2,1-3H3.
What are the key properties of 1-chloro-1-[ethoxy(methyl)phosphoryl]ethane?
1-chloro-1-[ethoxy(methyl)phosphoryl]ethane has a molecular weight of 170.58 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-[ethoxy(methyl)phosphoryl]ethane is sourced from PubChem (CID 10654742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).