5,5-bis(chloromethyl)-2-phenyl-1,3-dioxane

C12H14Cl2O2 — CID 22477

IUPAC5,5-bis(chloromethyl)-2-phenyl-1,3-dioxane
SMILESClCC1(CCl)COC(c2ccccc2)OC1
InChIInChI=1S/C12H14Cl2O2/c13-6-12(7-14)8-15-11(16-9-12)10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyHGUOGYSCSFQCJI-UHFFFAOYSA-N
MW261.15 g/mol
LogP3.20
Rot. Bonds3

About 5,5-bis(chloromethyl)-2-phenyl-1,3-dioxane

5,5-bis(chloromethyl)-2-phenyl-1,3-dioxane (PubChem CID 22477) has the molecular formula C12H14Cl2O2 and a molecular weight of 261.15 g/mol. Its IUPAC name is 5,5-bis(chloromethyl)-2-phenyl-1,3-dioxane.

Molecular Properties

Compound Name5,5-bis(chloromethyl)-2-phenyl-1,3-dioxane
PubChem CID22477
Molecular FormulaC12H14Cl2O2
Molecular Weight261.15 g/mol
Exact Mass260.04
IUPAC Name5,5-bis(chloromethyl)-2-phenyl-1,3-dioxane
SMILESClCC1(CCl)COC(c2ccccc2)OC1
InChIInChI=1S/C12H14Cl2O2/c13-6-12(7-14)8-15-11(16-9-12)10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyHGUOGYSCSFQCJI-UHFFFAOYSA-N
XLogP3.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis(chloromethyl)-2-phenyl-1,3-dioxane?
The IUPAC name of 5,5-bis(chloromethyl)-2-phenyl-1,3-dioxane (CID 22477) is 5,5-bis(chloromethyl)-2-phenyl-1,3-dioxane.
What is the SMILES notation for 5,5-bis(chloromethyl)-2-phenyl-1,3-dioxane?
The canonical SMILES for 5,5-bis(chloromethyl)-2-phenyl-1,3-dioxane is ClCC1(CCl)COC(c2ccccc2)OC1.
What is the InChIKey of 5,5-bis(chloromethyl)-2-phenyl-1,3-dioxane?
The InChIKey is HGUOGYSCSFQCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O2/c13-6-12(7-14)8-15-11(16-9-12)10-4-2-1-3-5-10/h1-5,11H,6-9H2.
What are the key properties of 5,5-bis(chloromethyl)-2-phenyl-1,3-dioxane?
5,5-bis(chloromethyl)-2-phenyl-1,3-dioxane has a molecular weight of 261.15 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(chloromethyl)-2-phenyl-1,3-dioxane is sourced from PubChem (CID 22477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).