[2-(2-chloro-2-oxoethyl)phenyl] acetate

C10H9ClO3 — CID 22613781

IUPAC[2-(2-chloro-2-oxoethyl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1CC(=O)Cl
InChIInChI=1S/C10H9ClO3/c1-7(12)14-9-5-3-2-4-8(9)6-10(11)13/h2-5H,6H2,1H3
InChIKeyQVMGITXZXILDMP-UHFFFAOYSA-N
MW212.63 g/mol
LogP1.92
Rot. Bonds3

About [2-(2-chloro-2-oxoethyl)phenyl] acetate

[2-(2-chloro-2-oxoethyl)phenyl] acetate (PubChem CID 22613781) has the molecular formula C10H9ClO3 and a molecular weight of 212.63 g/mol. Its IUPAC name is [2-(2-chloro-2-oxoethyl)phenyl] acetate.

Molecular Properties

Compound Name[2-(2-chloro-2-oxoethyl)phenyl] acetate
PubChem CID22613781
Molecular FormulaC10H9ClO3
Molecular Weight212.63 g/mol
Exact Mass212.02
IUPAC Name[2-(2-chloro-2-oxoethyl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1CC(=O)Cl
InChIInChI=1S/C10H9ClO3/c1-7(12)14-9-5-3-2-4-8(9)6-10(11)13/h2-5H,6H2,1H3
InChIKeyQVMGITXZXILDMP-UHFFFAOYSA-N
XLogP1.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.63
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,2-dimethylpropyl)phenyl] acetate
CID 167209036
(2-acetyloxyphenyl)methyl acetate
CID 10889107
[2-[4-(2-acetyloxyphenyl)but-2-enyl]phenyl] acetate
CID 123328089
[2-(aminomethyl)phenyl] acetate;oxalic acid
CID 70035962
(2-prop-2-enylphenyl) acetate;dihydrobromide
CID 70043796
2-[2-(4-methylphenoxy)phenyl]acetyl chloride
CID 173381947
[2-(oxiran-2-ylmethyl)phenyl] acetate
CID 14713764
(2-buta-2,3-dienylphenyl) acetate
CID 91460850
[2-[5-[5-(2-acetyloxyphenyl)pentylsulfanyl]pentyl]phenyl] acetate
CID 54261792
[2-(3-methyl-2-methylidenebutyl)phenyl] 2-acetyloxybenzoate
CID 165014621
[2-[(pyridine-2-carbonylamino)methyl]phenyl] acetate
CID 102173247
methyl 2-[[2-(2-acetyloxyphenyl)acetyl]amino]benzoate
CID 11450246

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-2-oxoethyl)phenyl] acetate?
The IUPAC name of [2-(2-chloro-2-oxoethyl)phenyl] acetate (CID 22613781) is [2-(2-chloro-2-oxoethyl)phenyl] acetate.
What is the SMILES notation for [2-(2-chloro-2-oxoethyl)phenyl] acetate?
The canonical SMILES for [2-(2-chloro-2-oxoethyl)phenyl] acetate is CC(=O)Oc1ccccc1CC(=O)Cl.
What is the InChIKey of [2-(2-chloro-2-oxoethyl)phenyl] acetate?
The InChIKey is QVMGITXZXILDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO3/c1-7(12)14-9-5-3-2-4-8(9)6-10(11)13/h2-5H,6H2,1H3.
What are the key properties of [2-(2-chloro-2-oxoethyl)phenyl] acetate?
[2-(2-chloro-2-oxoethyl)phenyl] acetate has a molecular weight of 212.63 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-2-oxoethyl)phenyl] acetate is sourced from PubChem (CID 22613781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).