1-bromoethyl 1,1-dichloroethyl hydrogen phosphate

C4H8BrCl2O4P — CID 88796019

IUPAC1-bromoethyl 1,1-dichloroethyl hydrogen phosphate
SMILESCC(Br)OP(=O)(O)OC(C)(Cl)Cl
InChIInChI=1S/C4H8BrCl2O4P/c1-3(5)10-12(8,9)11-4(2,6)7/h3H,1-2H3,(H,8,9)
InChIKeyVORBWPNSKZNXSC-UHFFFAOYSA-N
MW301.89 g/mol
LogP3.01
Rot. Bonds4

About 1-bromoethyl 1,1-dichloroethyl hydrogen phosphate

1-bromoethyl 1,1-dichloroethyl hydrogen phosphate (PubChem CID 88796019) has the molecular formula C4H8BrCl2O4P and a molecular weight of 301.89 g/mol. Its IUPAC name is 1-bromoethyl 1,1-dichloroethyl hydrogen phosphate.

Molecular Properties

Compound Name1-bromoethyl 1,1-dichloroethyl hydrogen phosphate
PubChem CID88796019
Molecular FormulaC4H8BrCl2O4P
Molecular Weight301.89 g/mol
Exact Mass299.87
IUPAC Name1-bromoethyl 1,1-dichloroethyl hydrogen phosphate
SMILESCC(Br)OP(=O)(O)OC(C)(Cl)Cl
InChIInChI=1S/C4H8BrCl2O4P/c1-3(5)10-12(8,9)11-4(2,6)7/h3H,1-2H3,(H,8,9)
InChIKeyVORBWPNSKZNXSC-UHFFFAOYSA-N
XLogP3.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.89
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1-dichloro-1-[1,1-dichloroethoxy(methyl)phosphoryl]oxyethane
CID 19814535
1,1-dichloroethyl dimethyl phosphate
CID 87919827
1,1,2-trichloropropyl dihydrogen phosphate
CID 3036981
tert-butyl [hydroxy-[hydroxy(propan-2-yloxy)phosphoryl]oxyphosphoryl] hydrogen phosphate
CID 129302859
CID 131873404
CID 131873404
2-chloro-2-[fluoro(propan-2-yloxy)phosphoryl]propane
CID 151495462
tris(1,1,1-tribromo-2-methylpropan-2-yl) phosphate
CID 139744009
bis(2,3-dimethylhexan-2-yl) hydrogen phosphate
CID 175385413
[chloro-bis[(2-methylpropan-2-yl)oxy]methyl] dihydrogen phosphate
CID 141164349
chloro-(1,1-dibromo-3-hydroxy-2,2-dimethylpropoxy)phosphinic acid
CID 87546822
[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-(2-methylpropyl)phosphinic acid
CID 158213950
dipropan-2-yl hydrogen phosphate;N-methylmethanamine
CID 14117486

Frequently Asked Questions

What is the IUPAC name of 1-bromoethyl 1,1-dichloroethyl hydrogen phosphate?
The IUPAC name of 1-bromoethyl 1,1-dichloroethyl hydrogen phosphate (CID 88796019) is 1-bromoethyl 1,1-dichloroethyl hydrogen phosphate.
What is the SMILES notation for 1-bromoethyl 1,1-dichloroethyl hydrogen phosphate?
The canonical SMILES for 1-bromoethyl 1,1-dichloroethyl hydrogen phosphate is CC(Br)OP(=O)(O)OC(C)(Cl)Cl.
What is the InChIKey of 1-bromoethyl 1,1-dichloroethyl hydrogen phosphate?
The InChIKey is VORBWPNSKZNXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BrCl2O4P/c1-3(5)10-12(8,9)11-4(2,6)7/h3H,1-2H3,(H,8,9).
What are the key properties of 1-bromoethyl 1,1-dichloroethyl hydrogen phosphate?
1-bromoethyl 1,1-dichloroethyl hydrogen phosphate has a molecular weight of 301.89 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromoethyl 1,1-dichloroethyl hydrogen phosphate is sourced from PubChem (CID 88796019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).