4-(dichloromethyl)-3H-2-benzofuran-1-one

C9H6Cl2O2 — CID 70541045

IUPAC4-(dichloromethyl)-3H-2-benzofuran-1-one
SMILESO=C1OCc2c1cccc2C(Cl)Cl
InChIInChI=1S/C9H6Cl2O2/c10-8(11)5-2-1-3-6-7(5)4-13-9(6)12/h1-3,8H,4H2
InChIKeyPGSRTJQEEYSOAC-UHFFFAOYSA-N
MW217.05 g/mol
LogP2.83
Rot. Bonds1

About 4-(dichloromethyl)-3H-2-benzofuran-1-one

4-(dichloromethyl)-3H-2-benzofuran-1-one (PubChem CID 70541045) has the molecular formula C9H6Cl2O2 and a molecular weight of 217.05 g/mol. Its IUPAC name is 4-(dichloromethyl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4-(dichloromethyl)-3H-2-benzofuran-1-one
PubChem CID70541045
Molecular FormulaC9H6Cl2O2
Molecular Weight217.05 g/mol
Exact Mass215.97
IUPAC Name4-(dichloromethyl)-3H-2-benzofuran-1-one
SMILESO=C1OCc2c1cccc2C(Cl)Cl
InChIInChI=1S/C9H6Cl2O2/c10-8(11)5-2-1-3-6-7(5)4-13-9(6)12/h1-3,8H,4H2
InChIKeyPGSRTJQEEYSOAC-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.05
LogP ≤ 52.83
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-(dichloromethyl)-3H-2-benzofuran-1-one?
The IUPAC name of 4-(dichloromethyl)-3H-2-benzofuran-1-one (CID 70541045) is 4-(dichloromethyl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 4-(dichloromethyl)-3H-2-benzofuran-1-one?
The canonical SMILES for 4-(dichloromethyl)-3H-2-benzofuran-1-one is O=C1OCc2c1cccc2C(Cl)Cl.
What is the InChIKey of 4-(dichloromethyl)-3H-2-benzofuran-1-one?
The InChIKey is PGSRTJQEEYSOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2O2/c10-8(11)5-2-1-3-6-7(5)4-13-9(6)12/h1-3,8H,4H2.
What are the key properties of 4-(dichloromethyl)-3H-2-benzofuran-1-one?
4-(dichloromethyl)-3H-2-benzofuran-1-one has a molecular weight of 217.05 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dichloromethyl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 70541045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).