1-(chloromethyl)-4-ethenyl-2-ethoxybenzene

C11H13ClO — CID 89427722

IUPAC1-(chloromethyl)-4-ethenyl-2-ethoxybenzene
SMILESC=Cc1ccc(CCl)c(OCC)c1
InChIInChI=1S/C11H13ClO/c1-3-9-5-6-10(8-12)11(7-9)13-4-2/h3,5-7H,1,4,8H2,2H3
InChIKeyFFSSZZASGQLCAH-UHFFFAOYSA-N
MW196.68 g/mol
LogP3.47
Rot. Bonds4

About 1-(chloromethyl)-4-ethenyl-2-ethoxybenzene

1-(chloromethyl)-4-ethenyl-2-ethoxybenzene (PubChem CID 89427722) has the molecular formula C11H13ClO and a molecular weight of 196.68 g/mol. Its IUPAC name is 1-(chloromethyl)-4-ethenyl-2-ethoxybenzene.

Molecular Properties

Compound Name1-(chloromethyl)-4-ethenyl-2-ethoxybenzene
PubChem CID89427722
Molecular FormulaC11H13ClO
Molecular Weight196.68 g/mol
Exact Mass196.07
IUPAC Name1-(chloromethyl)-4-ethenyl-2-ethoxybenzene
SMILESC=Cc1ccc(CCl)c(OCC)c1
InChIInChI=1S/C11H13ClO/c1-3-9-5-6-10(8-12)11(7-9)13-4-2/h3,5-7H,1,4,8H2,2H3
InChIKeyFFSSZZASGQLCAH-UHFFFAOYSA-N
XLogP3.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.68
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(chloromethyl)-4-ethenyl-2-ethoxybenzene?
The IUPAC name of 1-(chloromethyl)-4-ethenyl-2-ethoxybenzene (CID 89427722) is 1-(chloromethyl)-4-ethenyl-2-ethoxybenzene.
What is the SMILES notation for 1-(chloromethyl)-4-ethenyl-2-ethoxybenzene?
The canonical SMILES for 1-(chloromethyl)-4-ethenyl-2-ethoxybenzene is C=Cc1ccc(CCl)c(OCC)c1.
What is the InChIKey of 1-(chloromethyl)-4-ethenyl-2-ethoxybenzene?
The InChIKey is FFSSZZASGQLCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO/c1-3-9-5-6-10(8-12)11(7-9)13-4-2/h3,5-7H,1,4,8H2,2H3.
What are the key properties of 1-(chloromethyl)-4-ethenyl-2-ethoxybenzene?
1-(chloromethyl)-4-ethenyl-2-ethoxybenzene has a molecular weight of 196.68 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-ethenyl-2-ethoxybenzene is sourced from PubChem (CID 89427722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).