1-(2-Bromoethyl)-4-methoxybenzene

C9H11BrO — CID 84427

IUPAC1-(2-bromoethyl)-4-methoxybenzene
SMILESCOC1=CC=C(C=C1)CCBr
InChIInChI=1S/C9H11BrO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7H2,1H3
InChIKeyOXHPTABOQVHKLN-UHFFFAOYSA-N
MW215.09 g/mol
LogP3.30
Rot. Bonds3

About 1-(2-Bromoethyl)-4-methoxybenzene

1-(2-Bromoethyl)-4-methoxybenzene (PubChem CID 84427) has the molecular formula C9H11BrO and a molecular weight of 215.09 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-methoxybenzene.

Molecular Properties

Compound Name1-(2-Bromoethyl)-4-methoxybenzene
PubChem CID84427
Molecular FormulaC9H11BrO
Molecular Weight215.09 g/mol
Exact Mass214.00
IUPAC Name1-(2-bromoethyl)-4-methoxybenzene
SMILESCOC1=CC=C(C=C1)CCBr
InChIInChI=1S/C9H11BrO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7H2,1H3
InChIKeyOXHPTABOQVHKLN-UHFFFAOYSA-N
XLogP3.30
TPSA9.20 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity97

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.09
LogP ≤ 53.30
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-(2-Bromoethyl)-4-methoxybenzene?
The IUPAC name of 1-(2-Bromoethyl)-4-methoxybenzene (CID 84427) is 1-(2-bromoethyl)-4-methoxybenzene.
What is the SMILES notation for 1-(2-Bromoethyl)-4-methoxybenzene?
The canonical SMILES for 1-(2-Bromoethyl)-4-methoxybenzene is COC1=CC=C(C=C1)CCBr.
What is the InChIKey of 1-(2-Bromoethyl)-4-methoxybenzene?
The InChIKey is OXHPTABOQVHKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7H2,1H3.
What are the key properties of 1-(2-Bromoethyl)-4-methoxybenzene?
1-(2-Bromoethyl)-4-methoxybenzene has a molecular weight of 215.09 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-Bromoethyl)-4-methoxybenzene is sourced from PubChem (CID 84427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).