3-chloro-3-(dichloromethyl)-2-benzofuran-1-one

C9H5Cl3O2 — CID 86120030

IUPAC3-chloro-3-(dichloromethyl)-2-benzofuran-1-one
SMILESO=C1OC(Cl)(C(Cl)Cl)c2ccccc21
InChIInChI=1S/C9H5Cl3O2/c10-8(11)9(12)6-4-2-1-3-5(6)7(13)14-9/h1-4,8H
InChIKeyMFDFHTKZEFLVTJ-UHFFFAOYSA-N
MW251.50 g/mol
LogP3.05
Rot. Bonds1

About 3-chloro-3-(dichloromethyl)-2-benzofuran-1-one

3-chloro-3-(dichloromethyl)-2-benzofuran-1-one (PubChem CID 86120030) has the molecular formula C9H5Cl3O2 and a molecular weight of 251.50 g/mol. Its IUPAC name is 3-chloro-3-(dichloromethyl)-2-benzofuran-1-one.

Molecular Properties

Compound Name3-chloro-3-(dichloromethyl)-2-benzofuran-1-one
PubChem CID86120030
Molecular FormulaC9H5Cl3O2
Molecular Weight251.50 g/mol
Exact Mass249.94
IUPAC Name3-chloro-3-(dichloromethyl)-2-benzofuran-1-one
SMILESO=C1OC(Cl)(C(Cl)Cl)c2ccccc21
InChIInChI=1S/C9H5Cl3O2/c10-8(11)9(12)6-4-2-1-3-5(6)7(13)14-9/h1-4,8H
InChIKeyMFDFHTKZEFLVTJ-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.50
LogP ≤ 53.05
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-chloro-3-(dichloromethyl)-2-benzofuran-1-one?
The IUPAC name of 3-chloro-3-(dichloromethyl)-2-benzofuran-1-one (CID 86120030) is 3-chloro-3-(dichloromethyl)-2-benzofuran-1-one.
What is the SMILES notation for 3-chloro-3-(dichloromethyl)-2-benzofuran-1-one?
The canonical SMILES for 3-chloro-3-(dichloromethyl)-2-benzofuran-1-one is O=C1OC(Cl)(C(Cl)Cl)c2ccccc21.
What is the InChIKey of 3-chloro-3-(dichloromethyl)-2-benzofuran-1-one?
The InChIKey is MFDFHTKZEFLVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl3O2/c10-8(11)9(12)6-4-2-1-3-5(6)7(13)14-9/h1-4,8H.
What are the key properties of 3-chloro-3-(dichloromethyl)-2-benzofuran-1-one?
3-chloro-3-(dichloromethyl)-2-benzofuran-1-one has a molecular weight of 251.50 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-(dichloromethyl)-2-benzofuran-1-one is sourced from PubChem (CID 86120030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).