1-chloroethyl 1-phenylethyl carbonate

C11H13ClO3 — CID 119090813

IUPAC1-chloroethyl 1-phenylethyl carbonate
SMILESCC(Cl)OC(=O)OC(C)c1ccccc1
InChIInChI=1S/C11H13ClO3/c1-8(10-6-4-3-5-7-10)14-11(13)15-9(2)12/h3-9H,1-2H3
InChIKeyIKYFNRBSUPPFQP-UHFFFAOYSA-N
MW228.68 g/mol
LogP3.49
Rot. Bonds3

About 1-chloroethyl 1-phenylethyl carbonate

1-chloroethyl 1-phenylethyl carbonate (PubChem CID 119090813) has the molecular formula C11H13ClO3 and a molecular weight of 228.68 g/mol. Its IUPAC name is 1-chloroethyl 1-phenylethyl carbonate.

Molecular Properties

Compound Name1-chloroethyl 1-phenylethyl carbonate
PubChem CID119090813
Molecular FormulaC11H13ClO3
Molecular Weight228.68 g/mol
Exact Mass228.06
IUPAC Name1-chloroethyl 1-phenylethyl carbonate
SMILESCC(Cl)OC(=O)OC(C)c1ccccc1
InChIInChI=1S/C11H13ClO3/c1-8(10-6-4-3-5-7-10)14-11(13)15-9(2)12/h3-9H,1-2H3
InChIKeyIKYFNRBSUPPFQP-UHFFFAOYSA-N
XLogP3.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-chloroethyl 1-phenylethyl carbonate?
The IUPAC name of 1-chloroethyl 1-phenylethyl carbonate (CID 119090813) is 1-chloroethyl 1-phenylethyl carbonate.
What is the SMILES notation for 1-chloroethyl 1-phenylethyl carbonate?
The canonical SMILES for 1-chloroethyl 1-phenylethyl carbonate is CC(Cl)OC(=O)OC(C)c1ccccc1.
What is the InChIKey of 1-chloroethyl 1-phenylethyl carbonate?
The InChIKey is IKYFNRBSUPPFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-8(10-6-4-3-5-7-10)14-11(13)15-9(2)12/h3-9H,1-2H3.
What are the key properties of 1-chloroethyl 1-phenylethyl carbonate?
1-chloroethyl 1-phenylethyl carbonate has a molecular weight of 228.68 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl 1-phenylethyl carbonate is sourced from PubChem (CID 119090813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).