1-(4-bromo-2-chlorophenyl)propan-1-one

C9H8BrClO — CID 21257156

IUPAC1-(4-bromo-2-chlorophenyl)propan-1-one
SMILESCCC(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C9H8BrClO/c1-2-9(12)7-4-3-6(10)5-8(7)11/h3-5H,2H2,1H3
InChIKeyHTAIAXBXKUEXHB-UHFFFAOYSA-N
MW247.52 g/mol
LogP3.70
Rot. Bonds2

About 1-(4-bromo-2-chlorophenyl)propan-1-one

1-(4-bromo-2-chlorophenyl)propan-1-one (PubChem CID 21257156) has the molecular formula C9H8BrClO and a molecular weight of 247.52 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)propan-1-one.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)propan-1-one
PubChem CID21257156
Molecular FormulaC9H8BrClO
Molecular Weight247.52 g/mol
Exact Mass245.94
IUPAC Name1-(4-bromo-2-chlorophenyl)propan-1-one
SMILESCCC(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C9H8BrClO/c1-2-9(12)7-4-3-6(10)5-8(7)11/h3-5H,2H2,1H3
InChIKeyHTAIAXBXKUEXHB-UHFFFAOYSA-N
XLogP3.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.52
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)propan-1-one?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)propan-1-one (CID 21257156) is 1-(4-bromo-2-chlorophenyl)propan-1-one.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)propan-1-one?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)propan-1-one is CCC(=O)c1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)propan-1-one?
The InChIKey is HTAIAXBXKUEXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO/c1-2-9(12)7-4-3-6(10)5-8(7)11/h3-5H,2H2,1H3.
What are the key properties of 1-(4-bromo-2-chlorophenyl)propan-1-one?
1-(4-bromo-2-chlorophenyl)propan-1-one has a molecular weight of 247.52 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)propan-1-one is sourced from PubChem (CID 21257156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).