(2,4-dichlorophenyl) acetate

C8H6Cl2O2 — CID 22812

IUPAC(2,4-dichlorophenyl) acetate
SMILESCC(=O)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C8H6Cl2O2/c1-5(11)12-8-3-2-6(9)4-7(8)10/h2-4H,1H3
InChIKeyKGXUYVOKSRCTEK-UHFFFAOYSA-N
MW205.04 g/mol
LogP2.92
Rot. Bonds1

About (2,4-dichlorophenyl) acetate

(2,4-dichlorophenyl) acetate (PubChem CID 22812) has the molecular formula C8H6Cl2O2 and a molecular weight of 205.04 g/mol. Its IUPAC name is (2,4-dichlorophenyl) acetate.

Molecular Properties

Compound Name(2,4-dichlorophenyl) acetate
PubChem CID22812
Molecular FormulaC8H6Cl2O2
Molecular Weight205.04 g/mol
Exact Mass203.97
IUPAC Name(2,4-dichlorophenyl) acetate
SMILESCC(=O)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C8H6Cl2O2/c1-5(11)12-8-3-2-6(9)4-7(8)10/h2-4H,1H3
InChIKeyKGXUYVOKSRCTEK-UHFFFAOYSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.04
LogP ≤ 52.92
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 (2,4-dichlorophenyl) acetate?
The IUPAC name of (2,4-dichlorophenyl) acetate (CID 22812) is (2,4-dichlorophenyl) acetate.
What is the SMILES notation for (2,4-dichlorophenyl) acetate?
The canonical SMILES for (2,4-dichlorophenyl) acetate is CC(=O)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of (2,4-dichlorophenyl) acetate?
The InChIKey is KGXUYVOKSRCTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O2/c1-5(11)12-8-3-2-6(9)4-7(8)10/h2-4H,1H3.
What are the key properties of (2,4-dichlorophenyl) acetate?
(2,4-dichlorophenyl) acetate has a molecular weight of 205.04 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl) acetate is sourced from PubChem (CID 22812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).