(2,6-dimethylphenyl) 2-chloroacetate

C10H11ClO2 — CID 54160838

IUPAC(2,6-dimethylphenyl) 2-chloroacetate
SMILESCc1cccc(C)c1OC(=O)CCl
InChIInChI=1S/C10H11ClO2/c1-7-4-3-5-8(2)10(7)13-9(12)6-11/h3-5H,6H2,1-2H3
InChIKeyOOHFLAQVHYDECV-UHFFFAOYSA-N
MW198.65 g/mol
LogP2.45
Rot. Bonds2

About (2,6-dimethylphenyl) 2-chloroacetate

(2,6-dimethylphenyl) 2-chloroacetate (PubChem CID 54160838) has the molecular formula C10H11ClO2 and a molecular weight of 198.65 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 2-chloroacetate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 2-chloroacetate
PubChem CID54160838
Molecular FormulaC10H11ClO2
Molecular Weight198.65 g/mol
Exact Mass198.04
IUPAC Name(2,6-dimethylphenyl) 2-chloroacetate
SMILESCc1cccc(C)c1OC(=O)CCl
InChIInChI=1S/C10H11ClO2/c1-7-4-3-5-8(2)10(7)13-9(12)6-11/h3-5H,6H2,1-2H3
InChIKeyOOHFLAQVHYDECV-UHFFFAOYSA-N
XLogP2.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dimethylphenyl) 4-aminobutanoate
CID 67242908
(2,6-dimethylphenyl) 2-phenoxyacetate
CID 678664
1-chloro-3-(2-ethoxy-3-methylphenyl)propan-2-one
CID 134616928
(2,6-dimethylphenyl) N-[2-(methylamino)ethyl]carbamate
CID 83822836
(2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 679781
(2,6-dimethylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate
CID 2493229
naphthalen-1-yl 2-chloroacetate
CID 588968
(2,6-dimethylphenyl) 2-(2,6-diethylmorpholin-4-yl)acetate
CID 167289615
dibutyl-[2-(2,6-dimethylphenoxy)-2-oxoethyl]azanium chloride
CID 16204
[3-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90024465
(2,6-dimethylphenyl) N-(cyanomethyl)carbamate
CID 112709050
[3-(2-chloroacetyl)oxyphenyl] 2,2-dichloroacetate
CID 91704655

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 2-chloroacetate?
The IUPAC name of (2,6-dimethylphenyl) 2-chloroacetate (CID 54160838) is (2,6-dimethylphenyl) 2-chloroacetate.
What is the SMILES notation for (2,6-dimethylphenyl) 2-chloroacetate?
The canonical SMILES for (2,6-dimethylphenyl) 2-chloroacetate is Cc1cccc(C)c1OC(=O)CCl.
What is the InChIKey of (2,6-dimethylphenyl) 2-chloroacetate?
The InChIKey is OOHFLAQVHYDECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2/c1-7-4-3-5-8(2)10(7)13-9(12)6-11/h3-5H,6H2,1-2H3.
What are the key properties of (2,6-dimethylphenyl) 2-chloroacetate?
(2,6-dimethylphenyl) 2-chloroacetate has a molecular weight of 198.65 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 2-chloroacetate is sourced from PubChem (CID 54160838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).