2-bromoethyl methyl phosphate

C3H7BrO4P- — CID 20702667

IUPAC2-bromoethyl methyl phosphate
SMILESCOP(=O)([O-])OCCBr
InChIInChI=1S/C3H8BrO4P/c1-7-9(5,6)8-3-2-4/h2-3H2,1H3,(H,5,6)/p-1
InChIKeyQADKLOZBVULYOM-UHFFFAOYSA-M
MW217.96 g/mol
LogP0.51
Rot. Bonds4

About 2-bromoethyl methyl phosphate

2-bromoethyl methyl phosphate (PubChem CID 20702667) has the molecular formula C3H7BrO4P- and a molecular weight of 217.96 g/mol. Its IUPAC name is 2-bromoethyl methyl phosphate.

Molecular Properties

Compound Name2-bromoethyl methyl phosphate
PubChem CID20702667
Molecular FormulaC3H7BrO4P-
Molecular Weight217.96 g/mol
Exact Mass216.93
IUPAC Name2-bromoethyl methyl phosphate
SMILESCOP(=O)([O-])OCCBr
InChIInChI=1S/C3H8BrO4P/c1-7-9(5,6)8-3-2-4/h2-3H2,1H3,(H,5,6)/p-1
InChIKeyQADKLOZBVULYOM-UHFFFAOYSA-M
XLogP0.51
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.96
LogP ≤ 50.51
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

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heptyl methyl phosphate
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aminomethyl methyl phosphate
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CID 159899690
2-(diaminomethylideneazaniumyl)ethyl methyl phosphate
CID 25202957
heptyl methyl phosphate;1-methoxybutane
CID 160703471
2-[dimethyl(propan-2-yl)azaniumyl]ethyl methyl phosphate
CID 153309185
phosphanium dimethyl phosphate
CID 118555188
barium(2+);bis(dimethyl phosphate)
CID 3835926
3-bromopropyl dimethyl phosphate
CID 156628564
1-bromo-2-methoxyethane;phosphane
CID 87651016

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl methyl phosphate?
The IUPAC name of 2-bromoethyl methyl phosphate (CID 20702667) is 2-bromoethyl methyl phosphate.
What is the SMILES notation for 2-bromoethyl methyl phosphate?
The canonical SMILES for 2-bromoethyl methyl phosphate is COP(=O)([O-])OCCBr.
What is the InChIKey of 2-bromoethyl methyl phosphate?
The InChIKey is QADKLOZBVULYOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H8BrO4P/c1-7-9(5,6)8-3-2-4/h2-3H2,1H3,(H,5,6)/p-1.
What are the key properties of 2-bromoethyl methyl phosphate?
2-bromoethyl methyl phosphate has a molecular weight of 217.96 g/mol, XLogP of 0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl methyl phosphate is sourced from PubChem (CID 20702667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).