[3-bromo-2,2-bis(bromomethyl)propyl] bis(2-chloroethyl) phosphate

C9H16Br3Cl2O4P — CID 11049713

IUPAC[3-bromo-2,2-bis(bromomethyl)propyl] bis(2-chloroethyl) phosphate
SMILESO=P(OCCCl)(OCCCl)OCC(CBr)(CBr)CBr
InChIInChI=1S/C9H16Br3Cl2O4P/c10-5-9(6-11,7-12)8-18-19(15,16-3-1-13)17-4-2-14/h1-8H2
InChIKeyCHHCYLBUMLDCCE-UHFFFAOYSA-N
MW529.82 g/mol
LogP4.79
Rot. Bonds12

About [3-bromo-2,2-bis(bromomethyl)propyl] bis(2-chloroethyl) phosphate

[3-bromo-2,2-bis(bromomethyl)propyl] bis(2-chloroethyl) phosphate (PubChem CID 11049713) has the molecular formula C9H16Br3Cl2O4P and a molecular weight of 529.82 g/mol. Its IUPAC name is [3-bromo-2,2-bis(bromomethyl)propyl] bis(2-chloroethyl) phosphate.

Molecular Properties

Compound Name[3-bromo-2,2-bis(bromomethyl)propyl] bis(2-chloroethyl) phosphate
PubChem CID11049713
Molecular FormulaC9H16Br3Cl2O4P
Molecular Weight529.82 g/mol
Exact Mass525.77
IUPAC Name[3-bromo-2,2-bis(bromomethyl)propyl] bis(2-chloroethyl) phosphate
SMILESO=P(OCCCl)(OCCCl)OCC(CBr)(CBr)CBr
InChIInChI=1S/C9H16Br3Cl2O4P/c10-5-9(6-11,7-12)8-18-19(15,16-3-1-13)17-4-2-14/h1-8H2
InChIKeyCHHCYLBUMLDCCE-UHFFFAOYSA-N
XLogP4.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.82
LogP ≤ 54.79
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

bis[3-bromo-2,2-bis(bromomethyl)propyl] 1,2,3,4,4-pentabromobutyl phosphate
CID 88821455
bis(2-chloroethoxy)phosphoryl bis(2-chloroethyl) phosphate;ethene
CID 87118336
2-[carboxymethoxy(2-chloroethoxy)phosphoryl]oxyacetic acid
CID 165361262
bis[3-bromo-2,2-bis(bromomethyl)propyl] 1-hydroxyprop-2-enyl phosphate
CID 88832949
bis(2,2,3,3,3-pentafluoropropyl) propyl phosphate
CID 86232148
(3-bromo-2,2-dimethylpropyl) bis(1,2-dichloropropan-2-yl) phosphate
CID 141287691
1,3-dibromo-2-[[3-bromo-2,2-bis(bromomethyl)propoxy]methyl]-2-(bromomethyl)propane
CID 90472010
bis(2-chloroethoxy)phosphorylformaldehyde
CID 71358055
tris[2-[2-[2-(chloromethoxy)ethoxy]ethoxy]ethyl] phosphate
CID 102315905
2-chloroethoxyphosphonamidic acid
CID 154086077
[3-chloro-2,2-bis(chloromethyl)propyl] bis(1-chloropropyl) phosphate
CID 88805126
2-chloroethyl methyl (2,3,4,5,6-pentachlorophenyl) phosphate
CID 11796518

Frequently Asked Questions

What is the IUPAC name of [3-bromo-2,2-bis(bromomethyl)propyl] bis(2-chloroethyl) phosphate?
The IUPAC name of [3-bromo-2,2-bis(bromomethyl)propyl] bis(2-chloroethyl) phosphate (CID 11049713) is [3-bromo-2,2-bis(bromomethyl)propyl] bis(2-chloroethyl) phosphate.
What is the SMILES notation for [3-bromo-2,2-bis(bromomethyl)propyl] bis(2-chloroethyl) phosphate?
The canonical SMILES for [3-bromo-2,2-bis(bromomethyl)propyl] bis(2-chloroethyl) phosphate is O=P(OCCCl)(OCCCl)OCC(CBr)(CBr)CBr.
What is the InChIKey of [3-bromo-2,2-bis(bromomethyl)propyl] bis(2-chloroethyl) phosphate?
The InChIKey is CHHCYLBUMLDCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16Br3Cl2O4P/c10-5-9(6-11,7-12)8-18-19(15,16-3-1-13)17-4-2-14/h1-8H2.
What are the key properties of [3-bromo-2,2-bis(bromomethyl)propyl] bis(2-chloroethyl) phosphate?
[3-bromo-2,2-bis(bromomethyl)propyl] bis(2-chloroethyl) phosphate has a molecular weight of 529.82 g/mol, XLogP of 4.79, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2,2-bis(bromomethyl)propyl] bis(2-chloroethyl) phosphate is sourced from PubChem (CID 11049713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).