1-(3-bromophenyl)-2-chloroethanone

C8H6BrClO — CID 14715969

IUPAC1-(3-bromophenyl)-2-chloroethanone
SMILESO=C(CCl)c1cccc(Br)c1
InChIInChI=1S/C8H6BrClO/c9-7-3-1-2-6(4-7)8(11)5-10/h1-4H,5H2
InChIKeyXBQJXQFAYNWZGY-UHFFFAOYSA-N
MW233.49 g/mol
LogP2.87
Rot. Bonds2

About 1-(3-bromophenyl)-2-chloroethanone

1-(3-bromophenyl)-2-chloroethanone (PubChem CID 14715969) has the molecular formula C8H6BrClO and a molecular weight of 233.49 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-chloroethanone.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-chloroethanone
PubChem CID14715969
Molecular FormulaC8H6BrClO
Molecular Weight233.49 g/mol
Exact Mass231.93
IUPAC Name1-(3-bromophenyl)-2-chloroethanone
SMILESO=C(CCl)c1cccc(Br)c1
InChIInChI=1S/C8H6BrClO/c9-7-3-1-2-6(4-7)8(11)5-10/h1-4H,5H2
InChIKeyXBQJXQFAYNWZGY-UHFFFAOYSA-N
XLogP2.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.49
LogP ≤ 52.87
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 1-(3-bromophenyl)-2-chloroethanone?
The IUPAC name of 1-(3-bromophenyl)-2-chloroethanone (CID 14715969) is 1-(3-bromophenyl)-2-chloroethanone.
What is the SMILES notation for 1-(3-bromophenyl)-2-chloroethanone?
The canonical SMILES for 1-(3-bromophenyl)-2-chloroethanone is O=C(CCl)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-chloroethanone?
The InChIKey is XBQJXQFAYNWZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClO/c9-7-3-1-2-6(4-7)8(11)5-10/h1-4H,5H2.
What are the key properties of 1-(3-bromophenyl)-2-chloroethanone?
1-(3-bromophenyl)-2-chloroethanone has a molecular weight of 233.49 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-chloroethanone is sourced from PubChem (CID 14715969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).