[4-(bromomethyl)-3-methoxy-5-methylphenyl]boronic acid

C9H12BBrO3 — CID 133057230

IUPAC[4-(bromomethyl)-3-methoxy-5-methylphenyl]boronic acid
SMILESCOc1cc(B(O)O)cc(C)c1CBr
InChIInChI=1S/C9H12BBrO3/c1-6-3-7(10(12)13)4-9(14-2)8(6)5-11/h3-4,12-13H,5H2,1-2H3
InChIKeyAVLMLKUQQXOSCI-UHFFFAOYSA-N
MW258.91 g/mol
LogP0.58
Rot. Bonds3

About [4-(bromomethyl)-3-methoxy-5-methylphenyl]boronic acid

[4-(bromomethyl)-3-methoxy-5-methylphenyl]boronic acid (PubChem CID 133057230) has the molecular formula C9H12BBrO3 and a molecular weight of 258.91 g/mol. Its IUPAC name is [4-(bromomethyl)-3-methoxy-5-methylphenyl]boronic acid.

Molecular Properties

Compound Name[4-(bromomethyl)-3-methoxy-5-methylphenyl]boronic acid
PubChem CID133057230
Molecular FormulaC9H12BBrO3
Molecular Weight258.91 g/mol
Exact Mass258.01
IUPAC Name[4-(bromomethyl)-3-methoxy-5-methylphenyl]boronic acid
SMILESCOc1cc(B(O)O)cc(C)c1CBr
InChIInChI=1S/C9H12BBrO3/c1-6-3-7(10(12)13)4-9(14-2)8(6)5-11/h3-4,12-13H,5H2,1-2H3
InChIKeyAVLMLKUQQXOSCI-UHFFFAOYSA-N
XLogP0.58
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.91
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-ethyl-3,5-dimethylphenyl)boronic acid
CID 46736813
2-[4-(bromomethyl)-2-methoxy-6-methylphenyl]acetic acid
CID 171011048
(2-bromo-5-methoxy-4-methylphenyl)boronic acid
CID 171367143
(3,4-dichloro-5-methoxyphenyl)boronic acid
CID 163201370
(3-chloro-4-hydroxy-5-methoxyphenyl)boronic acid
CID 53216587
(3-methoxy-5-methyl-4-phenoxycarbonylphenyl)boronic acid
CID 133061802
[5-(bromomethyl)-2-methoxyphenyl]boronic acid
CID 100973715
[2,3-bis(bromomethyl)-4,5-dimethylphenyl]boronic acid
CID 151950424
(4-ethoxy-3-fluoro-5-methoxyphenyl)boronic acid
CID 164891882
(4-fluoro-3-methoxyphenyl)boronic acid
CID 44558185
2-(bromomethyl)-1,5-difluoro-3-methoxybenzene
CID 130786949
5-(bromomethyl)-1,2,3-tri((113C)methoxy)benzene
CID 71752807

Frequently Asked Questions

What is the IUPAC name of [4-(bromomethyl)-3-methoxy-5-methylphenyl]boronic acid?
The IUPAC name of [4-(bromomethyl)-3-methoxy-5-methylphenyl]boronic acid (CID 133057230) is [4-(bromomethyl)-3-methoxy-5-methylphenyl]boronic acid.
What is the SMILES notation for [4-(bromomethyl)-3-methoxy-5-methylphenyl]boronic acid?
The canonical SMILES for [4-(bromomethyl)-3-methoxy-5-methylphenyl]boronic acid is COc1cc(B(O)O)cc(C)c1CBr.
What is the InChIKey of [4-(bromomethyl)-3-methoxy-5-methylphenyl]boronic acid?
The InChIKey is AVLMLKUQQXOSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BBrO3/c1-6-3-7(10(12)13)4-9(14-2)8(6)5-11/h3-4,12-13H,5H2,1-2H3.
What are the key properties of [4-(bromomethyl)-3-methoxy-5-methylphenyl]boronic acid?
[4-(bromomethyl)-3-methoxy-5-methylphenyl]boronic acid has a molecular weight of 258.91 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)-3-methoxy-5-methylphenyl]boronic acid is sourced from PubChem (CID 133057230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).