2-chloroethyl 2-phenylacetate

C10H11ClO2 — CID 13672

IUPAC2-chloroethyl 2-phenylacetate
SMILESO=C(Cc1ccccc1)OCCCl
InChIInChI=1S/C10H11ClO2/c11-6-7-13-10(12)8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyIFAWZYKLULDJQC-UHFFFAOYSA-N
MW198.65 g/mol
LogP2.01
Rot. Bonds4

About 2-chloroethyl 2-phenylacetate

2-chloroethyl 2-phenylacetate (PubChem CID 13672) has the molecular formula C10H11ClO2 and a molecular weight of 198.65 g/mol. Its IUPAC name is 2-chloroethyl 2-phenylacetate.

Molecular Properties

Compound Name2-chloroethyl 2-phenylacetate
PubChem CID13672
Molecular FormulaC10H11ClO2
Molecular Weight198.65 g/mol
Exact Mass198.04
IUPAC Name2-chloroethyl 2-phenylacetate
SMILESO=C(Cc1ccccc1)OCCCl
InChIInChI=1S/C10H11ClO2/c11-6-7-13-10(12)8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyIFAWZYKLULDJQC-UHFFFAOYSA-N
XLogP2.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl 2-phenylacetate?
The IUPAC name of 2-chloroethyl 2-phenylacetate (CID 13672) is 2-chloroethyl 2-phenylacetate.
What is the SMILES notation for 2-chloroethyl 2-phenylacetate?
The canonical SMILES for 2-chloroethyl 2-phenylacetate is O=C(Cc1ccccc1)OCCCl.
What is the InChIKey of 2-chloroethyl 2-phenylacetate?
The InChIKey is IFAWZYKLULDJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2/c11-6-7-13-10(12)8-9-4-2-1-3-5-9/h1-5H,6-8H2.
What are the key properties of 2-chloroethyl 2-phenylacetate?
2-chloroethyl 2-phenylacetate has a molecular weight of 198.65 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 2-phenylacetate is sourced from PubChem (CID 13672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).