(4-chloro-3-methylphenyl) acetate

C9H9ClO2 — CID 521555

IUPAC(4-chloro-3-methylphenyl) acetate
SMILESCC(=O)Oc1ccc(Cl)c(C)c1
InChIInChI=1S/C9H9ClO2/c1-6-5-8(12-7(2)11)3-4-9(6)10/h3-5H,1-2H3
InChIKeyLKKDOFSIQKPJLX-UHFFFAOYSA-N
MW184.62 g/mol
LogP2.57
Rot. Bonds1

About (4-chloro-3-methylphenyl) acetate

(4-chloro-3-methylphenyl) acetate (PubChem CID 521555) has the molecular formula C9H9ClO2 and a molecular weight of 184.62 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl) acetate.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl) acetate
PubChem CID521555
Molecular FormulaC9H9ClO2
Molecular Weight184.62 g/mol
Exact Mass184.03
IUPAC Name(4-chloro-3-methylphenyl) acetate
SMILESCC(=O)Oc1ccc(Cl)c(C)c1
InChIInChI=1S/C9H9ClO2/c1-6-5-8(12-7(2)11)3-4-9(6)10/h3-5H,1-2H3
InChIKeyLKKDOFSIQKPJLX-UHFFFAOYSA-N
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.62
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl) acetate?
The IUPAC name of (4-chloro-3-methylphenyl) acetate (CID 521555) is (4-chloro-3-methylphenyl) acetate.
What is the SMILES notation for (4-chloro-3-methylphenyl) acetate?
The canonical SMILES for (4-chloro-3-methylphenyl) acetate is CC(=O)Oc1ccc(Cl)c(C)c1.
What is the InChIKey of (4-chloro-3-methylphenyl) acetate?
The InChIKey is LKKDOFSIQKPJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2/c1-6-5-8(12-7(2)11)3-4-9(6)10/h3-5H,1-2H3.
What are the key properties of (4-chloro-3-methylphenyl) acetate?
(4-chloro-3-methylphenyl) acetate has a molecular weight of 184.62 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl) acetate is sourced from PubChem (CID 521555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).