3-(bromomethyl)-4-ethoxyphenol

C9H11BrO2 — CID 141197912

IUPAC3-(bromomethyl)-4-ethoxyphenol
SMILESCCOc1ccc(O)cc1CBr
InChIInChI=1S/C9H11BrO2/c1-2-12-9-4-3-8(11)5-7(9)6-10/h3-5,11H,2,6H2,1H3
InChIKeyHBSVOTDXGISYHR-UHFFFAOYSA-N
MW231.09 g/mol
LogP2.69
Rot. Bonds3

About 3-(bromomethyl)-4-ethoxyphenol

3-(bromomethyl)-4-ethoxyphenol (PubChem CID 141197912) has the molecular formula C9H11BrO2 and a molecular weight of 231.09 g/mol. Its IUPAC name is 3-(bromomethyl)-4-ethoxyphenol.

Molecular Properties

Compound Name3-(bromomethyl)-4-ethoxyphenol
PubChem CID141197912
Molecular FormulaC9H11BrO2
Molecular Weight231.09 g/mol
Exact Mass229.99
IUPAC Name3-(bromomethyl)-4-ethoxyphenol
SMILESCCOc1ccc(O)cc1CBr
InChIInChI=1S/C9H11BrO2/c1-2-12-9-4-3-8(11)5-7(9)6-10/h3-5,11H,2,6H2,1H3
InChIKeyHBSVOTDXGISYHR-UHFFFAOYSA-N
XLogP2.69
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(bromomethyl)-2,5-diethoxybenzene
CID 22590203
2-[(2-ethoxy-5-hydroxyphenyl)methylsulfanyl]acetic acid
CID 68831855
4-ethoxy-3-hydrazinylphenol
CID 131054436
4-ethoxy-3-ethynylphenol
CID 87439266
4-ethoxy-3-prop-1-enylphenol
CID 67507347
3-ethoxy-4-[1-(2-ethoxy-4-hydroxyphenyl)propyl]phenol
CID 70566041
N-[3-(bromomethyl)-4-ethoxyphenyl]-4-chlorobenzamide
CID 114313641
N-[3-(bromomethyl)-4-ethoxyphenyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949703
N-[3-(bromomethyl)-4-ethoxyphenyl]cyclohexanecarboxamide
CID 114313578
3-(hydroxymethyl)-4-nonoxyphenol
CID 14278819
(2-ethoxy-4-hydroxyphenyl) propaneperoxoate
CID 18473891
1-bromo-1-(2-ethoxy-4-hydroxyphenyl)propan-2-one
CID 131365350

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-ethoxyphenol?
The IUPAC name of 3-(bromomethyl)-4-ethoxyphenol (CID 141197912) is 3-(bromomethyl)-4-ethoxyphenol.
What is the SMILES notation for 3-(bromomethyl)-4-ethoxyphenol?
The canonical SMILES for 3-(bromomethyl)-4-ethoxyphenol is CCOc1ccc(O)cc1CBr.
What is the InChIKey of 3-(bromomethyl)-4-ethoxyphenol?
The InChIKey is HBSVOTDXGISYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2/c1-2-12-9-4-3-8(11)5-7(9)6-10/h3-5,11H,2,6H2,1H3.
What are the key properties of 3-(bromomethyl)-4-ethoxyphenol?
3-(bromomethyl)-4-ethoxyphenol has a molecular weight of 231.09 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-ethoxyphenol is sourced from PubChem (CID 141197912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).