bis(2-bromopropyl) 2-chloropropyl phosphate

C9H18Br2ClO4P — CID 71364134

IUPACbis(2-bromopropyl) 2-chloropropyl phosphate
SMILESCC(Cl)COP(=O)(OCC(C)Br)OCC(C)Br
InChIInChI=1S/C9H18Br2ClO4P/c1-7(10)4-14-17(13,15-5-8(2)11)16-6-9(3)12/h7-9H,4-6H2,1-3H3
InChIKeyNEQFQBSHABUILW-UHFFFAOYSA-N
MW416.47 g/mol
LogP4.34
Rot. Bonds9

About bis(2-bromopropyl) 2-chloropropyl phosphate

bis(2-bromopropyl) 2-chloropropyl phosphate (PubChem CID 71364134) has the molecular formula C9H18Br2ClO4P and a molecular weight of 416.47 g/mol. Its IUPAC name is bis(2-bromopropyl) 2-chloropropyl phosphate.

Molecular Properties

Compound Namebis(2-bromopropyl) 2-chloropropyl phosphate
PubChem CID71364134
Molecular FormulaC9H18Br2ClO4P
Molecular Weight416.47 g/mol
Exact Mass413.90
IUPAC Namebis(2-bromopropyl) 2-chloropropyl phosphate
SMILESCC(Cl)COP(=O)(OCC(C)Br)OCC(C)Br
InChIInChI=1S/C9H18Br2ClO4P/c1-7(10)4-14-17(13,15-5-8(2)11)16-6-9(3)12/h7-9H,4-6H2,1-3H3
InChIKeyNEQFQBSHABUILW-UHFFFAOYSA-N
XLogP4.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.34
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[(2R)-2-chloropropyl] phosphate
CID 91865019
bis(2-chloropropyl) propyl phosphate
CID 142724190
tris(2-methoxypropyl) phosphate
CID 88697262
1-chloropropan-2-yl 2-chloropropyl hydrogen phosphate
CID 169434590
tris[(2R)-2,3-dibromopropyl] phosphate
CID 76964191
bis[(2R)-2,3-dibromopropyl] [(2S)-2,3-dibromopropyl] phosphate
CID 76964192
[(2R)-2,3-dibromopropyl] bis[(2S)-2,3-dibromopropyl] phosphate
CID 25021510
bis(2-methylpropyl) 1,2,2,2-tetrachloroethyl phosphate
CID 3030000
chloro methyl 2-methylpropyl phosphate
CID 118608255
2-methylpropyl dipropan-2-yl phosphate
CID 10728615
tris[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl] phosphate
CID 169445617
(2R)-2-chloro-1-methoxypropane
CID 94475219

Frequently Asked Questions

What is the IUPAC name of bis(2-bromopropyl) 2-chloropropyl phosphate?
The IUPAC name of bis(2-bromopropyl) 2-chloropropyl phosphate (CID 71364134) is bis(2-bromopropyl) 2-chloropropyl phosphate.
What is the SMILES notation for bis(2-bromopropyl) 2-chloropropyl phosphate?
The canonical SMILES for bis(2-bromopropyl) 2-chloropropyl phosphate is CC(Cl)COP(=O)(OCC(C)Br)OCC(C)Br.
What is the InChIKey of bis(2-bromopropyl) 2-chloropropyl phosphate?
The InChIKey is NEQFQBSHABUILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18Br2ClO4P/c1-7(10)4-14-17(13,15-5-8(2)11)16-6-9(3)12/h7-9H,4-6H2,1-3H3.
What are the key properties of bis(2-bromopropyl) 2-chloropropyl phosphate?
bis(2-bromopropyl) 2-chloropropyl phosphate has a molecular weight of 416.47 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-bromopropyl) 2-chloropropyl phosphate is sourced from PubChem (CID 71364134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).