3-(chloromethyl)dioxane

C5H9ClO2 — CID 18759262

IUPAC3-(chloromethyl)dioxane
SMILESClCC1CCCOO1
InChIInChI=1S/C5H9ClO2/c6-4-5-2-1-3-7-8-5/h5H,1-4H2
InChIKeySEGSHVLLSMADJH-UHFFFAOYSA-N
MW136.58 g/mol
LogP1.34
Rot. Bonds1

About 3-(chloromethyl)dioxane

3-(chloromethyl)dioxane (PubChem CID 18759262) has the molecular formula C5H9ClO2 and a molecular weight of 136.58 g/mol. Its IUPAC name is 3-(chloromethyl)dioxane.

Molecular Properties

Compound Name3-(chloromethyl)dioxane
PubChem CID18759262
Molecular FormulaC5H9ClO2
Molecular Weight136.58 g/mol
Exact Mass136.03
IUPAC Name3-(chloromethyl)dioxane
SMILESClCC1CCCOO1
InChIInChI=1S/C5H9ClO2/c6-4-5-2-1-3-7-8-5/h5H,1-4H2
InChIKeySEGSHVLLSMADJH-UHFFFAOYSA-N
XLogP1.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.58
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)trioxane
CID 87899484
3-(3-bromopropyl)dioxane
CID 19381996
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CID 76973011
oxolan-2-ylmethanol;hydrochloride
CID 155166529
hydron;oxolan-2-ylmethanol
CID 174439667
calcium;hydride;oxolan-2-ylmethanol
CID 173198677
methanol;[(2S)-oxolan-2-yl]methanol
CID 144618761
dioxan-3-yloxysilane
CID 173391585
N-(2-chloroethyl)-N-(oxolan-2-ylmethyl)cyclopentanamine
CID 63388993
carbonochloridic acid;oxolan-2-ylmethanol
CID 161118728

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)dioxane?
The IUPAC name of 3-(chloromethyl)dioxane (CID 18759262) is 3-(chloromethyl)dioxane.
What is the SMILES notation for 3-(chloromethyl)dioxane?
The canonical SMILES for 3-(chloromethyl)dioxane is ClCC1CCCOO1.
What is the InChIKey of 3-(chloromethyl)dioxane?
The InChIKey is SEGSHVLLSMADJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO2/c6-4-5-2-1-3-7-8-5/h5H,1-4H2.
What are the key properties of 3-(chloromethyl)dioxane?
3-(chloromethyl)dioxane has a molecular weight of 136.58 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)dioxane is sourced from PubChem (CID 18759262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).