1-(4-chloro-3-methylphenyl)ethanone

C9H9ClO — CID 592743

IUPAC1-(4-chloro-3-methylphenyl)ethanone
SMILESCC(=O)c1ccc(Cl)c(C)c1
InChIInChI=1S/C9H9ClO/c1-6-5-8(7(2)11)3-4-9(6)10/h3-5H,1-2H3
InChIKeyXOIGZLJCLDWTQH-UHFFFAOYSA-N
MW168.62 g/mol
LogP2.85
Rot. Bonds1

About 1-(4-chloro-3-methylphenyl)ethanone

1-(4-chloro-3-methylphenyl)ethanone (PubChem CID 592743) has the molecular formula C9H9ClO and a molecular weight of 168.62 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenyl)ethanone
PubChem CID592743
Molecular FormulaC9H9ClO
Molecular Weight168.62 g/mol
Exact Mass168.03
IUPAC Name1-(4-chloro-3-methylphenyl)ethanone
SMILESCC(=O)c1ccc(Cl)c(C)c1
InChIInChI=1S/C9H9ClO/c1-6-5-8(7(2)11)3-4-9(6)10/h3-5H,1-2H3
InChIKeyXOIGZLJCLDWTQH-UHFFFAOYSA-N
XLogP2.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.62
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)ethanone?
The IUPAC name of 1-(4-chloro-3-methylphenyl)ethanone (CID 592743) is 1-(4-chloro-3-methylphenyl)ethanone.
What is the SMILES notation for 1-(4-chloro-3-methylphenyl)ethanone?
The canonical SMILES for 1-(4-chloro-3-methylphenyl)ethanone is CC(=O)c1ccc(Cl)c(C)c1.
What is the InChIKey of 1-(4-chloro-3-methylphenyl)ethanone?
The InChIKey is XOIGZLJCLDWTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO/c1-6-5-8(7(2)11)3-4-9(6)10/h3-5H,1-2H3.
What are the key properties of 1-(4-chloro-3-methylphenyl)ethanone?
1-(4-chloro-3-methylphenyl)ethanone has a molecular weight of 168.62 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenyl)ethanone is sourced from PubChem (CID 592743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).