1-chloroethyl dimethyl phosphate

C4H10ClO4P — CID 11550133

IUPAC1-chloroethyl dimethyl phosphate
SMILESCOP(=O)(OC)OC(C)Cl
InChIInChI=1S/C4H10ClO4P/c1-4(5)9-10(6,7-2)8-3/h4H,1-3H3
InChIKeyYMSUHERYSATHTA-UHFFFAOYSA-N
MW188.55 g/mol
LogP1.99
Rot. Bonds4

About 1-chloroethyl dimethyl phosphate

1-chloroethyl dimethyl phosphate (PubChem CID 11550133) has the molecular formula C4H10ClO4P and a molecular weight of 188.55 g/mol. Its IUPAC name is 1-chloroethyl dimethyl phosphate.

Molecular Properties

Compound Name1-chloroethyl dimethyl phosphate
PubChem CID11550133
Molecular FormulaC4H10ClO4P
Molecular Weight188.55 g/mol
Exact Mass188.00
IUPAC Name1-chloroethyl dimethyl phosphate
SMILESCOP(=O)(OC)OC(C)Cl
InChIInChI=1S/C4H10ClO4P/c1-4(5)9-10(6,7-2)8-3/h4H,1-3H3
InChIKeyYMSUHERYSATHTA-UHFFFAOYSA-N
XLogP1.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.55
LogP ≤ 51.99
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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Related Compounds

Tris(2-chloroethyl) phosphate
CID 8295
Diethyl (2-chloroethyl)phosphonate
CID 25250
Bis(2-chloroethyl) phosphate
CID 76438
Phosphonic acid, P-(chloromethyl)-, diethyl ester
CID 76633
Bis(2-chloroethyl) phosphite
CID 6336390
Phosphoric acid, 2-chlorovinyl diethyl ester
CID 6433173
Bis(2-chloroethyl) methylphosphonate
CID 5018110
Phosphoric acid hydrogen bis(2-chloropropyl) ester
CID 87987101
2-Chloroethenyl diethyl phosphate
CID 9396
Phosphonic acid, (2-chloroethyl)-, monoethyl ester
CID 211662
Diethyl ((2-chloroethoxy)methyl)phosphonate
CID 10014096
Bis(2-chloroethyl) chlorophosphate
CID 80182

Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl dimethyl phosphate?
The IUPAC name of 1-chloroethyl dimethyl phosphate (CID 11550133) is 1-chloroethyl dimethyl phosphate.
What is the SMILES notation for 1-chloroethyl dimethyl phosphate?
The canonical SMILES for 1-chloroethyl dimethyl phosphate is COP(=O)(OC)OC(C)Cl.
What is the InChIKey of 1-chloroethyl dimethyl phosphate?
The InChIKey is YMSUHERYSATHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10ClO4P/c1-4(5)9-10(6,7-2)8-3/h4H,1-3H3.
What are the key properties of 1-chloroethyl dimethyl phosphate?
1-chloroethyl dimethyl phosphate has a molecular weight of 188.55 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl dimethyl phosphate is sourced from PubChem (CID 11550133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).