(4-chloro-2-methoxyphenyl) acetate

C9H9ClO3 — CID 45073631

IUPAC(4-chloro-2-methoxyphenyl) acetate
SMILESCOc1cc(Cl)ccc1OC(C)=O
InChIInChI=1S/C9H9ClO3/c1-6(11)13-8-4-3-7(10)5-9(8)12-2/h3-5H,1-2H3
InChIKeyQGTPWFVCCNXPON-UHFFFAOYSA-N
MW200.62 g/mol
LogP2.27
Rot. Bonds2

About (4-chloro-2-methoxyphenyl) acetate

(4-chloro-2-methoxyphenyl) acetate (PubChem CID 45073631) has the molecular formula C9H9ClO3 and a molecular weight of 200.62 g/mol. Its IUPAC name is (4-chloro-2-methoxyphenyl) acetate.

Molecular Properties

Compound Name(4-chloro-2-methoxyphenyl) acetate
PubChem CID45073631
Molecular FormulaC9H9ClO3
Molecular Weight200.62 g/mol
Exact Mass200.02
IUPAC Name(4-chloro-2-methoxyphenyl) acetate
SMILESCOc1cc(Cl)ccc1OC(C)=O
InChIInChI=1S/C9H9ClO3/c1-6(11)13-8-4-3-7(10)5-9(8)12-2/h3-5H,1-2H3
InChIKeyQGTPWFVCCNXPON-UHFFFAOYSA-N
XLogP2.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.62
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-2-methoxyphenyl) carbamate
CID 130017787
(5-chloro-2-methoxyphenyl) methyl carbonate
CID 170342081
(Z)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid;(E)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid
CID 175803273
(7-chloro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate
CID 19872773
(4-chloro-2,5-dimethoxyphenyl) acetate
CID 165356212
[4-chloro-2-(chloromethyl)phenyl] acetate
CID 13254480
[4-(3,4-dimethoxyphenyl)sulfanyl-2-methoxyphenyl] acetate
CID 122520347
(4-chloro-2-methoxyphenyl) 4-(4-chloro-2-methoxyphenoxy)butanoate
CID 14661643
(4-ethyl-2-methoxyphenyl) acetate;propane
CID 160615709
[4-chloro-2-(trifluoromethyl)phenyl] acetate
CID 118592870
[4-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methoxyphenyl] acetate
CID 752385
[4-[[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 4507669

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methoxyphenyl) acetate?
The IUPAC name of (4-chloro-2-methoxyphenyl) acetate (CID 45073631) is (4-chloro-2-methoxyphenyl) acetate.
What is the SMILES notation for (4-chloro-2-methoxyphenyl) acetate?
The canonical SMILES for (4-chloro-2-methoxyphenyl) acetate is COc1cc(Cl)ccc1OC(C)=O.
What is the InChIKey of (4-chloro-2-methoxyphenyl) acetate?
The InChIKey is QGTPWFVCCNXPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO3/c1-6(11)13-8-4-3-7(10)5-9(8)12-2/h3-5H,1-2H3.
What are the key properties of (4-chloro-2-methoxyphenyl) acetate?
(4-chloro-2-methoxyphenyl) acetate has a molecular weight of 200.62 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methoxyphenyl) acetate is sourced from PubChem (CID 45073631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).