tris[4-(chloromethyl)phenyl]phosphane

C21H18Cl3P — CID 139967908

IUPACtris[4-(chloromethyl)phenyl]phosphane
SMILESClCc1ccc(P(c2ccc(CCl)cc2)c2ccc(CCl)cc2)cc1
InChIInChI=1S/C21H18Cl3P/c22-13-16-1-7-19(8-2-16)25(20-9-3-17(14-23)4-10-20)21-11-5-18(15-24)6-12-21/h1-12H,13-15H2
InChIKeyZCVQCGQAOQISEI-UHFFFAOYSA-N
MW407.71 g/mol
LogP5.66
Rot. Bonds6

About tris[4-(chloromethyl)phenyl]phosphane

tris[4-(chloromethyl)phenyl]phosphane (PubChem CID 139967908) has the molecular formula C21H18Cl3P and a molecular weight of 407.71 g/mol. Its IUPAC name is tris[4-(chloromethyl)phenyl]phosphane.

Molecular Properties

Compound Nametris[4-(chloromethyl)phenyl]phosphane
PubChem CID139967908
Molecular FormulaC21H18Cl3P
Molecular Weight407.71 g/mol
Exact Mass406.02
IUPAC Nametris[4-(chloromethyl)phenyl]phosphane
SMILESClCc1ccc(P(c2ccc(CCl)cc2)c2ccc(CCl)cc2)cc1
InChIInChI=1S/C21H18Cl3P/c22-13-16-1-7-19(8-2-16)25(20-9-3-17(14-23)4-10-20)21-11-5-18(15-24)6-12-21/h1-12H,13-15H2
InChIKeyZCVQCGQAOQISEI-UHFFFAOYSA-N
XLogP5.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.71
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris[4-(chloromethyl)phenyl]phosphane?
The IUPAC name of tris[4-(chloromethyl)phenyl]phosphane (CID 139967908) is tris[4-(chloromethyl)phenyl]phosphane.
What is the SMILES notation for tris[4-(chloromethyl)phenyl]phosphane?
The canonical SMILES for tris[4-(chloromethyl)phenyl]phosphane is ClCc1ccc(P(c2ccc(CCl)cc2)c2ccc(CCl)cc2)cc1.
What is the InChIKey of tris[4-(chloromethyl)phenyl]phosphane?
The InChIKey is ZCVQCGQAOQISEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3P/c22-13-16-1-7-19(8-2-16)25(20-9-3-17(14-23)4-10-20)21-11-5-18(15-24)6-12-21/h1-12H,13-15H2.
What are the key properties of tris[4-(chloromethyl)phenyl]phosphane?
tris[4-(chloromethyl)phenyl]phosphane has a molecular weight of 407.71 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-(chloromethyl)phenyl]phosphane is sourced from PubChem (CID 139967908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).