bis(2-chloropropyl) propyl phosphate

C9H19Cl2O4P — CID 142724190

IUPACbis(2-chloropropyl) propyl phosphate
SMILESCCCOP(=O)(OCC(C)Cl)OCC(C)Cl
InChIInChI=1S/C9H19Cl2O4P/c1-4-5-13-16(12,14-6-8(2)10)15-7-9(3)11/h8-9H,4-7H2,1-3H3
InChIKeyXSBIDHGPMCPVQT-UHFFFAOYSA-N
MW293.13 g/mol
LogP3.81
Rot. Bonds9

About bis(2-chloropropyl) propyl phosphate

bis(2-chloropropyl) propyl phosphate (PubChem CID 142724190) has the molecular formula C9H19Cl2O4P and a molecular weight of 293.13 g/mol. Its IUPAC name is bis(2-chloropropyl) propyl phosphate.

Molecular Properties

Compound Namebis(2-chloropropyl) propyl phosphate
PubChem CID142724190
Molecular FormulaC9H19Cl2O4P
Molecular Weight293.13 g/mol
Exact Mass292.04
IUPAC Namebis(2-chloropropyl) propyl phosphate
SMILESCCCOP(=O)(OCC(C)Cl)OCC(C)Cl
InChIInChI=1S/C9H19Cl2O4P/c1-4-5-13-16(12,14-6-8(2)10)15-7-9(3)11/h8-9H,4-7H2,1-3H3
InChIKeyXSBIDHGPMCPVQT-UHFFFAOYSA-N
XLogP3.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.13
LogP ≤ 53.81
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-bromopropyl) 2-chloropropyl phosphate
CID 71364134
bis(2-methylpropyl) pentyl phosphate
CID 54560421
diheptyl propyl phosphate
CID 22497721
europium;tributyl phosphate
CID 90187569
terbium;tributyl phosphate
CID 90187591
tributyl phosphate;trihydrochloride
CID 173157313
diiodo propyl phosphate
CID 175578929
tris(5-methylheptyl) phosphate
CID 87189340
propyl bis(prop-2-ynyl) phosphate
CID 23470663
2-methyl-1-[methyl(propoxy)phosphoryl]oxypropane
CID 86168978
tris(2-methoxypropyl) phosphate
CID 88697262

Frequently Asked Questions

What is the IUPAC name of bis(2-chloropropyl) propyl phosphate?
The IUPAC name of bis(2-chloropropyl) propyl phosphate (CID 142724190) is bis(2-chloropropyl) propyl phosphate.
What is the SMILES notation for bis(2-chloropropyl) propyl phosphate?
The canonical SMILES for bis(2-chloropropyl) propyl phosphate is CCCOP(=O)(OCC(C)Cl)OCC(C)Cl.
What is the InChIKey of bis(2-chloropropyl) propyl phosphate?
The InChIKey is XSBIDHGPMCPVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19Cl2O4P/c1-4-5-13-16(12,14-6-8(2)10)15-7-9(3)11/h8-9H,4-7H2,1-3H3.
What are the key properties of bis(2-chloropropyl) propyl phosphate?
bis(2-chloropropyl) propyl phosphate has a molecular weight of 293.13 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloropropyl) propyl phosphate is sourced from PubChem (CID 142724190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).