7-bromo-5-(chloromethyl)-2,3-dihydro-1-benzofuran

C9H8BrClO — CID 23403640

IUPAC7-bromo-5-(chloromethyl)-2,3-dihydro-1-benzofuran
SMILESClCc1cc(Br)c2c(c1)CCO2
InChIInChI=1S/C9H8BrClO/c10-8-4-6(5-11)3-7-1-2-12-9(7)8/h3-4H,1-2,5H2
InChIKeyZWSAGNBNJFRVPZ-UHFFFAOYSA-N
MW247.52 g/mol
LogP3.12
Rot. Bonds1

About 7-bromo-5-(chloromethyl)-2,3-dihydro-1-benzofuran

7-bromo-5-(chloromethyl)-2,3-dihydro-1-benzofuran (PubChem CID 23403640) has the molecular formula C9H8BrClO and a molecular weight of 247.52 g/mol. Its IUPAC name is 7-bromo-5-(chloromethyl)-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name7-bromo-5-(chloromethyl)-2,3-dihydro-1-benzofuran
PubChem CID23403640
Molecular FormulaC9H8BrClO
Molecular Weight247.52 g/mol
Exact Mass245.94
IUPAC Name7-bromo-5-(chloromethyl)-2,3-dihydro-1-benzofuran
SMILESClCc1cc(Br)c2c(c1)CCO2
InChIInChI=1S/C9H8BrClO/c10-8-4-6(5-11)3-7-1-2-12-9(7)8/h3-4H,1-2,5H2
InChIKeyZWSAGNBNJFRVPZ-UHFFFAOYSA-N
XLogP3.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.52
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 7-bromo-5-(chloromethyl)-2,3-dihydro-1-benzofuran?
The IUPAC name of 7-bromo-5-(chloromethyl)-2,3-dihydro-1-benzofuran (CID 23403640) is 7-bromo-5-(chloromethyl)-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 7-bromo-5-(chloromethyl)-2,3-dihydro-1-benzofuran?
The canonical SMILES for 7-bromo-5-(chloromethyl)-2,3-dihydro-1-benzofuran is ClCc1cc(Br)c2c(c1)CCO2.
What is the InChIKey of 7-bromo-5-(chloromethyl)-2,3-dihydro-1-benzofuran?
The InChIKey is ZWSAGNBNJFRVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO/c10-8-4-6(5-11)3-7-1-2-12-9(7)8/h3-4H,1-2,5H2.
What are the key properties of 7-bromo-5-(chloromethyl)-2,3-dihydro-1-benzofuran?
7-bromo-5-(chloromethyl)-2,3-dihydro-1-benzofuran has a molecular weight of 247.52 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(chloromethyl)-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 23403640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).