1-(chloromethyl)-2-ethoxybenzene

C9H11ClO — CID 2530231

IUPAC1-(chloromethyl)-2-ethoxybenzene
SMILESCCOc1ccccc1CCl
InChIInChI=1S/C9H11ClO/c1-2-11-9-6-4-3-5-8(9)7-10/h3-6H,2,7H2,1H3
InChIKeySVMOJICBHLWIDJ-UHFFFAOYSA-N
MW170.64 g/mol
LogP2.82
Rot. Bonds3

About 1-(chloromethyl)-2-ethoxybenzene

1-(chloromethyl)-2-ethoxybenzene (PubChem CID 2530231) has the molecular formula C9H11ClO and a molecular weight of 170.64 g/mol. Its IUPAC name is 1-(chloromethyl)-2-ethoxybenzene.

Molecular Properties

Compound Name1-(chloromethyl)-2-ethoxybenzene
PubChem CID2530231
Molecular FormulaC9H11ClO
Molecular Weight170.64 g/mol
Exact Mass170.05
IUPAC Name1-(chloromethyl)-2-ethoxybenzene
SMILESCCOc1ccccc1CCl
InChIInChI=1S/C9H11ClO/c1-2-11-9-6-4-3-5-8(9)7-10/h3-6H,2,7H2,1H3
InChIKeySVMOJICBHLWIDJ-UHFFFAOYSA-N
XLogP2.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.64
LogP ≤ 52.82
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)-2-ethoxybenzene?
The IUPAC name of 1-(chloromethyl)-2-ethoxybenzene (CID 2530231) is 1-(chloromethyl)-2-ethoxybenzene.
What is the SMILES notation for 1-(chloromethyl)-2-ethoxybenzene?
The canonical SMILES for 1-(chloromethyl)-2-ethoxybenzene is CCOc1ccccc1CCl.
What is the InChIKey of 1-(chloromethyl)-2-ethoxybenzene?
The InChIKey is SVMOJICBHLWIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO/c1-2-11-9-6-4-3-5-8(9)7-10/h3-6H,2,7H2,1H3.
What are the key properties of 1-(chloromethyl)-2-ethoxybenzene?
1-(chloromethyl)-2-ethoxybenzene has a molecular weight of 170.64 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2-ethoxybenzene is sourced from PubChem (CID 2530231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).