[4-(2-chloroethyl)phenyl] acetate

C10H11ClO2 — CID 11847845

IUPAC[4-(2-chloroethyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(CCCl)cc1
InChIInChI=1S/C10H11ClO2/c1-8(12)13-10-4-2-9(3-5-10)6-7-11/h2-5H,6-7H2,1H3
InChIKeyHQGPVGYXGIREMV-UHFFFAOYSA-N
MW198.65 g/mol
LogP2.39
Rot. Bonds3

About [4-(2-chloroethyl)phenyl] acetate

[4-(2-chloroethyl)phenyl] acetate (PubChem CID 11847845) has the molecular formula C10H11ClO2 and a molecular weight of 198.65 g/mol. Its IUPAC name is [4-(2-chloroethyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(2-chloroethyl)phenyl] acetate
PubChem CID11847845
Molecular FormulaC10H11ClO2
Molecular Weight198.65 g/mol
Exact Mass198.04
IUPAC Name[4-(2-chloroethyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(CCCl)cc1
InChIInChI=1S/C10H11ClO2/c1-8(12)13-10-4-2-9(3-5-10)6-7-11/h2-5H,6-7H2,1H3
InChIKeyHQGPVGYXGIREMV-UHFFFAOYSA-N
XLogP2.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 52.39
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

[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
(4-decylphenyl) acetate
CID 57064765
[4-(3,4-dioxobutyl)phenyl] acetate
CID 171063043
[4-(4,4,4-trifluoro-3-oxobutyl)phenyl] acetate
CID 172606367
[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 129154972
[4-[(dimethylamino)methyl]phenyl] acetate
CID 102268693
[4-[(2R,3S)-2,3-dideuterio-3-hydroxybutyl]phenyl] acetate
CID 10584569
[4-[(3S)-3-aminopentyl]phenyl] acetate
CID 70393777
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
(4-chlorophenyl) acetate
CID 13410
[4-(acetamidomethyl)phenyl] acetate
CID 15576450
ethane;[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 163399694

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethyl)phenyl] acetate?
The IUPAC name of [4-(2-chloroethyl)phenyl] acetate (CID 11847845) is [4-(2-chloroethyl)phenyl] acetate.
What is the SMILES notation for [4-(2-chloroethyl)phenyl] acetate?
The canonical SMILES for [4-(2-chloroethyl)phenyl] acetate is CC(=O)Oc1ccc(CCCl)cc1.
What is the InChIKey of [4-(2-chloroethyl)phenyl] acetate?
The InChIKey is HQGPVGYXGIREMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2/c1-8(12)13-10-4-2-9(3-5-10)6-7-11/h2-5H,6-7H2,1H3.
What are the key properties of [4-(2-chloroethyl)phenyl] acetate?
[4-(2-chloroethyl)phenyl] acetate has a molecular weight of 198.65 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloroethyl)phenyl] acetate is sourced from PubChem (CID 11847845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).