4-(chloromethyl)-2-(3-methylphenyl)-1,3-dioxolane

C11H13ClO2 — CID 79022072

IUPAC4-(chloromethyl)-2-(3-methylphenyl)-1,3-dioxolane
SMILESCc1cccc(C2OCC(CCl)O2)c1
InChIInChI=1S/C11H13ClO2/c1-8-3-2-4-9(5-8)11-13-7-10(6-12)14-11/h2-5,10-11H,6-7H2,1H3
InChIKeyPPZVUPUVOMBBIO-UHFFFAOYSA-N
MW212.68 g/mol
LogP2.65
Rot. Bonds2

About 4-(chloromethyl)-2-(3-methylphenyl)-1,3-dioxolane

4-(chloromethyl)-2-(3-methylphenyl)-1,3-dioxolane (PubChem CID 79022072) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(3-methylphenyl)-1,3-dioxolane.

Molecular Properties

Compound Name4-(chloromethyl)-2-(3-methylphenyl)-1,3-dioxolane
PubChem CID79022072
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name4-(chloromethyl)-2-(3-methylphenyl)-1,3-dioxolane
SMILESCc1cccc(C2OCC(CCl)O2)c1
InChIInChI=1S/C11H13ClO2/c1-8-3-2-4-9(5-8)11-13-7-10(6-12)14-11/h2-5,10-11H,6-7H2,1H3
InChIKeyPPZVUPUVOMBBIO-UHFFFAOYSA-N
XLogP2.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 52.65
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-(chloromethyl)-2-(3-methylphenyl)-1,3-dioxolane?
The IUPAC name of 4-(chloromethyl)-2-(3-methylphenyl)-1,3-dioxolane (CID 79022072) is 4-(chloromethyl)-2-(3-methylphenyl)-1,3-dioxolane.
What is the SMILES notation for 4-(chloromethyl)-2-(3-methylphenyl)-1,3-dioxolane?
The canonical SMILES for 4-(chloromethyl)-2-(3-methylphenyl)-1,3-dioxolane is Cc1cccc(C2OCC(CCl)O2)c1.
What is the InChIKey of 4-(chloromethyl)-2-(3-methylphenyl)-1,3-dioxolane?
The InChIKey is PPZVUPUVOMBBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-8-3-2-4-9(5-8)11-13-7-10(6-12)14-11/h2-5,10-11H,6-7H2,1H3.
What are the key properties of 4-(chloromethyl)-2-(3-methylphenyl)-1,3-dioxolane?
4-(chloromethyl)-2-(3-methylphenyl)-1,3-dioxolane has a molecular weight of 212.68 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(3-methylphenyl)-1,3-dioxolane is sourced from PubChem (CID 79022072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).