3,4-bis(chloromethyl)-3H-furan-2-one

C6H6Cl2O2 — CID 67643877

IUPAC3,4-bis(chloromethyl)-3H-furan-2-one
SMILESO=C1OC=C(CCl)C1CCl
InChIInChI=1S/C6H6Cl2O2/c7-1-4-3-10-6(9)5(4)2-8/h3,5H,1-2H2
InChIKeyACJLFDCARSECOR-UHFFFAOYSA-N
MW181.02 g/mol
LogP1.52
Rot. Bonds2

About 3,4-bis(chloromethyl)-3H-furan-2-one

3,4-bis(chloromethyl)-3H-furan-2-one (PubChem CID 67643877) has the molecular formula C6H6Cl2O2 and a molecular weight of 181.02 g/mol. Its IUPAC name is 3,4-bis(chloromethyl)-3H-furan-2-one.

Molecular Properties

Compound Name3,4-bis(chloromethyl)-3H-furan-2-one
PubChem CID67643877
Molecular FormulaC6H6Cl2O2
Molecular Weight181.02 g/mol
Exact Mass179.97
IUPAC Name3,4-bis(chloromethyl)-3H-furan-2-one
SMILESO=C1OC=C(CCl)C1CCl
InChIInChI=1S/C6H6Cl2O2/c7-1-4-3-10-6(9)5(4)2-8/h3,5H,1-2H2
InChIKeyACJLFDCARSECOR-UHFFFAOYSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.02
LogP ≤ 51.52
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 3,4-bis(chloromethyl)-3H-furan-2-one?
The IUPAC name of 3,4-bis(chloromethyl)-3H-furan-2-one (CID 67643877) is 3,4-bis(chloromethyl)-3H-furan-2-one.
What is the SMILES notation for 3,4-bis(chloromethyl)-3H-furan-2-one?
The canonical SMILES for 3,4-bis(chloromethyl)-3H-furan-2-one is O=C1OC=C(CCl)C1CCl.
What is the InChIKey of 3,4-bis(chloromethyl)-3H-furan-2-one?
The InChIKey is ACJLFDCARSECOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl2O2/c7-1-4-3-10-6(9)5(4)2-8/h3,5H,1-2H2.
What are the key properties of 3,4-bis(chloromethyl)-3H-furan-2-one?
3,4-bis(chloromethyl)-3H-furan-2-one has a molecular weight of 181.02 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(chloromethyl)-3H-furan-2-one is sourced from PubChem (CID 67643877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).