(5-bromo-2-methylphenoxy)boronic acid

C7H8BBrO3 — CID 142782139

IUPAC(5-bromo-2-methylphenoxy)boronic acid
SMILESCc1ccc(Br)cc1OB(O)O
InChIInChI=1S/C7H8BBrO3/c1-5-2-3-6(9)4-7(5)12-8(10)11/h2-4,10-11H,1H3
InChIKeyFXMCEFLPHQJJPU-UHFFFAOYSA-N
MW230.85 g/mol
LogP1.11
Rot. Bonds2

About (5-bromo-2-methylphenoxy)boronic acid

(5-bromo-2-methylphenoxy)boronic acid (PubChem CID 142782139) has the molecular formula C7H8BBrO3 and a molecular weight of 230.85 g/mol. Its IUPAC name is (5-bromo-2-methylphenoxy)boronic acid.

Molecular Properties

Compound Name(5-bromo-2-methylphenoxy)boronic acid
PubChem CID142782139
Molecular FormulaC7H8BBrO3
Molecular Weight230.85 g/mol
Exact Mass229.97
IUPAC Name(5-bromo-2-methylphenoxy)boronic acid
SMILESCc1ccc(Br)cc1OB(O)O
InChIInChI=1S/C7H8BBrO3/c1-5-2-3-6(9)4-7(5)12-8(10)11/h2-4,10-11H,1H3
InChIKeyFXMCEFLPHQJJPU-UHFFFAOYSA-N
XLogP1.11
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.85
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-bromo-2-chlorophenoxy)boronic acid
CID 142782143
(5-fluoro-2-methylphenoxy)boronic acid
CID 142726725
(4-bromo-2-propan-2-ylphenoxy)boronic acid
CID 172686139
O-(5-bromo-2-methylphenyl) carbamothioate
CID 154518622
4-bromo-1-methyl-2-(trifluoromethoxy)benzene;ethane
CID 143646711
4-bromo-2-(difluoromethoxy)-1-methylbenzene
CID 45158712
4-bromo-2-(2-chloroethoxy)-1-methylbenzene
CID 107283647
2-(5-bromo-2-methylphenoxy)propanethioamide
CID 107283881
4-bromo-1-methyl-2-[2-(trifluoromethoxy)ethoxy]benzene
CID 107284110
4-bromo-2-butan-2-yloxy-1-methylbenzene
CID 103693573
3-(5-bromo-2-methylphenoxy)propan-1-amine
CID 82648257
(4-fluoro-2-methylphenoxy)boronic acid
CID 14579594

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methylphenoxy)boronic acid?
The IUPAC name of (5-bromo-2-methylphenoxy)boronic acid (CID 142782139) is (5-bromo-2-methylphenoxy)boronic acid.
What is the SMILES notation for (5-bromo-2-methylphenoxy)boronic acid?
The canonical SMILES for (5-bromo-2-methylphenoxy)boronic acid is Cc1ccc(Br)cc1OB(O)O.
What is the InChIKey of (5-bromo-2-methylphenoxy)boronic acid?
The InChIKey is FXMCEFLPHQJJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BBrO3/c1-5-2-3-6(9)4-7(5)12-8(10)11/h2-4,10-11H,1H3.
What are the key properties of (5-bromo-2-methylphenoxy)boronic acid?
(5-bromo-2-methylphenoxy)boronic acid has a molecular weight of 230.85 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methylphenoxy)boronic acid is sourced from PubChem (CID 142782139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).