4,4-bis(chloromethyl)-1,3-dioxolane

C5H8Cl2O2 — CID 14537223

IUPAC4,4-bis(chloromethyl)-1,3-dioxolane
SMILESClCC1(CCl)COCO1
InChIInChI=1S/C5H8Cl2O2/c6-1-5(2-7)3-8-4-9-5/h1-4H2
InChIKeyLACDXTAQHXPIME-UHFFFAOYSA-N
MW171.02 g/mol
LogP1.21
Rot. Bonds2

About 4,4-bis(chloromethyl)-1,3-dioxolane

4,4-bis(chloromethyl)-1,3-dioxolane (PubChem CID 14537223) has the molecular formula C5H8Cl2O2 and a molecular weight of 171.02 g/mol. Its IUPAC name is 4,4-bis(chloromethyl)-1,3-dioxolane.

Molecular Properties

Compound Name4,4-bis(chloromethyl)-1,3-dioxolane
PubChem CID14537223
Molecular FormulaC5H8Cl2O2
Molecular Weight171.02 g/mol
Exact Mass169.99
IUPAC Name4,4-bis(chloromethyl)-1,3-dioxolane
SMILESClCC1(CCl)COCO1
InChIInChI=1S/C5H8Cl2O2/c6-1-5(2-7)3-8-4-9-5/h1-4H2
InChIKeyLACDXTAQHXPIME-UHFFFAOYSA-N
XLogP1.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.02
LogP ≤ 51.21
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 4,4-bis(chloromethyl)-1,3-dioxolane?
The IUPAC name of 4,4-bis(chloromethyl)-1,3-dioxolane (CID 14537223) is 4,4-bis(chloromethyl)-1,3-dioxolane.
What is the SMILES notation for 4,4-bis(chloromethyl)-1,3-dioxolane?
The canonical SMILES for 4,4-bis(chloromethyl)-1,3-dioxolane is ClCC1(CCl)COCO1.
What is the InChIKey of 4,4-bis(chloromethyl)-1,3-dioxolane?
The InChIKey is LACDXTAQHXPIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Cl2O2/c6-1-5(2-7)3-8-4-9-5/h1-4H2.
What are the key properties of 4,4-bis(chloromethyl)-1,3-dioxolane?
4,4-bis(chloromethyl)-1,3-dioxolane has a molecular weight of 171.02 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(chloromethyl)-1,3-dioxolane is sourced from PubChem (CID 14537223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).