2-(4-chloro-2-methylphenoxy)acetate

C9H8ClO3- — CID 3865578

IUPAC2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)[O-]
InChIInChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)/p-1
InChIKeyWHKUVVPPKQRRBV-UHFFFAOYSA-M
MW199.61 g/mol
LogP0.78
Rot. Bonds3

About 2-(4-chloro-2-methylphenoxy)acetate

2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 3865578) has the molecular formula C9H8ClO3- and a molecular weight of 199.61 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)acetate
PubChem CID3865578
Molecular FormulaC9H8ClO3-
Molecular Weight199.61 g/mol
Exact Mass199.02
IUPAC Name2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)[O-]
InChIInChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)/p-1
InChIKeyWHKUVVPPKQRRBV-UHFFFAOYSA-M
XLogP0.78
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.61
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)acetate?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)acetate (CID 3865578) is 2-(4-chloro-2-methylphenoxy)acetate.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)acetate?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)acetate is Cc1cc(Cl)ccc1OCC(=O)[O-].
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)acetate?
The InChIKey is WHKUVVPPKQRRBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)/p-1.
What are the key properties of 2-(4-chloro-2-methylphenoxy)acetate?
2-(4-chloro-2-methylphenoxy)acetate has a molecular weight of 199.61 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 3865578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).