2-bromoethyl diethyl phosphate

C6H14BrO4P — CID 19423107

IUPAC2-bromoethyl diethyl phosphate
SMILESCCOP(=O)(OCC)OCCBr
InChIInChI=1S/C6H14BrO4P/c1-3-9-12(8,10-4-2)11-6-5-7/h3-6H2,1-2H3
InChIKeyYCQVNMKLANFADW-UHFFFAOYSA-N
MW261.05 g/mol
LogP2.58
Rot. Bonds7

About 2-bromoethyl diethyl phosphate

2-bromoethyl diethyl phosphate (PubChem CID 19423107) has the molecular formula C6H14BrO4P and a molecular weight of 261.05 g/mol. Its IUPAC name is 2-bromoethyl diethyl phosphate.

Molecular Properties

Compound Name2-bromoethyl diethyl phosphate
PubChem CID19423107
Molecular FormulaC6H14BrO4P
Molecular Weight261.05 g/mol
Exact Mass259.98
IUPAC Name2-bromoethyl diethyl phosphate
SMILESCCOP(=O)(OCC)OCCBr
InChIInChI=1S/C6H14BrO4P/c1-3-9-12(8,10-4-2)11-6-5-7/h3-6H2,1-2H3
InChIKeyYCQVNMKLANFADW-UHFFFAOYSA-N
XLogP2.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.05
LogP ≤ 52.58
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 2-bromoethyl diethyl phosphate?
The IUPAC name of 2-bromoethyl diethyl phosphate (CID 19423107) is 2-bromoethyl diethyl phosphate.
What is the SMILES notation for 2-bromoethyl diethyl phosphate?
The canonical SMILES for 2-bromoethyl diethyl phosphate is CCOP(=O)(OCC)OCCBr.
What is the InChIKey of 2-bromoethyl diethyl phosphate?
The InChIKey is YCQVNMKLANFADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14BrO4P/c1-3-9-12(8,10-4-2)11-6-5-7/h3-6H2,1-2H3.
What are the key properties of 2-bromoethyl diethyl phosphate?
2-bromoethyl diethyl phosphate has a molecular weight of 261.05 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl diethyl phosphate is sourced from PubChem (CID 19423107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).