[4-(2-bromoethoxymethyl)phenyl]boronic acid

C9H12BBrO3 — CID 119083702

IUPAC[4-(2-bromoethoxymethyl)phenyl]boronic acid
SMILESOB(O)c1ccc(COCCBr)cc1
InChIInChI=1S/C9H12BBrO3/c11-5-6-14-7-8-1-3-9(4-2-8)10(12)13/h1-4,12-13H,5-7H2
InChIKeyVNCGZAZEWWWJGO-UHFFFAOYSA-N
MW258.91 g/mol
LogP0.28
Rot. Bonds5

About [4-(2-bromoethoxymethyl)phenyl]boronic acid

[4-(2-bromoethoxymethyl)phenyl]boronic acid (PubChem CID 119083702) has the molecular formula C9H12BBrO3 and a molecular weight of 258.91 g/mol. Its IUPAC name is [4-(2-bromoethoxymethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(2-bromoethoxymethyl)phenyl]boronic acid
PubChem CID119083702
Molecular FormulaC9H12BBrO3
Molecular Weight258.91 g/mol
Exact Mass258.01
IUPAC Name[4-(2-bromoethoxymethyl)phenyl]boronic acid
SMILESOB(O)c1ccc(COCCBr)cc1
InChIInChI=1S/C9H12BBrO3/c11-5-6-14-7-8-1-3-9(4-2-8)10(12)13/h1-4,12-13H,5-7H2
InChIKeyVNCGZAZEWWWJGO-UHFFFAOYSA-N
XLogP0.28
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.91
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid
CID 82953969
[4-(2-phenylmethoxyethoxy)phenyl]boronic acid
CID 23134166
[4-(3-bromopropyl)phenyl]boronic acid
CID 155897994
[4-[(4-boronophenoxy)methyl]phenyl]boronic acid
CID 58343824
1,4-bis(bromomethoxymethyl)benzene
CID 139953162
[4-(2-methylperoxyethyl)phenyl]boronic acid
CID 140869008
(4-phenylmethoxyphenyl)boronic acid
CID 2734314
[4-[(4-octoxyphenoxy)methyl]phenyl]boronic acid
CID 102519710
(4-methylphenyl)-[4-(2-phenylethoxymethyl)phenyl]borinic acid
CID 142235021
[4-(bromomethyl)phenyl]boronic acid;oxolane
CID 157137477
1-bromo-4-[3-[(4-bromophenyl)methoxy]propoxymethyl]benzene
CID 101050292
[4-[(3-ethoxyphenoxy)methyl]phenyl]boronic acid
CID 62337881

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethoxymethyl)phenyl]boronic acid?
The IUPAC name of [4-(2-bromoethoxymethyl)phenyl]boronic acid (CID 119083702) is [4-(2-bromoethoxymethyl)phenyl]boronic acid.
What is the SMILES notation for [4-(2-bromoethoxymethyl)phenyl]boronic acid?
The canonical SMILES for [4-(2-bromoethoxymethyl)phenyl]boronic acid is OB(O)c1ccc(COCCBr)cc1.
What is the InChIKey of [4-(2-bromoethoxymethyl)phenyl]boronic acid?
The InChIKey is VNCGZAZEWWWJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BBrO3/c11-5-6-14-7-8-1-3-9(4-2-8)10(12)13/h1-4,12-13H,5-7H2.
What are the key properties of [4-(2-bromoethoxymethyl)phenyl]boronic acid?
[4-(2-bromoethoxymethyl)phenyl]boronic acid has a molecular weight of 258.91 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethoxymethyl)phenyl]boronic acid is sourced from PubChem (CID 119083702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).