(4-bromo-2-propan-2-ylphenoxy)boronic acid

C9H12BBrO3 — CID 172686139

IUPAC(4-bromo-2-propan-2-ylphenoxy)boronic acid
SMILESCC(C)c1cc(Br)ccc1OB(O)O
InChIInChI=1S/C9H12BBrO3/c1-6(2)8-5-7(11)3-4-9(8)14-10(12)13/h3-6,12-13H,1-2H3
InChIKeyBBFULTRCGYLHPY-UHFFFAOYSA-N
MW258.91 g/mol
LogP1.92
Rot. Bonds3

About (4-bromo-2-propan-2-ylphenoxy)boronic acid

(4-bromo-2-propan-2-ylphenoxy)boronic acid (PubChem CID 172686139) has the molecular formula C9H12BBrO3 and a molecular weight of 258.91 g/mol. Its IUPAC name is (4-bromo-2-propan-2-ylphenoxy)boronic acid.

Molecular Properties

Compound Name(4-bromo-2-propan-2-ylphenoxy)boronic acid
PubChem CID172686139
Molecular FormulaC9H12BBrO3
Molecular Weight258.91 g/mol
Exact Mass258.01
IUPAC Name(4-bromo-2-propan-2-ylphenoxy)boronic acid
SMILESCC(C)c1cc(Br)ccc1OB(O)O
InChIInChI=1S/C9H12BBrO3/c1-6(2)8-5-7(11)3-4-9(8)14-10(12)13/h3-6,12-13H,1-2H3
InChIKeyBBFULTRCGYLHPY-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
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

4-bromo-2-propan-2-yl-1-propan-2-yloxybenzene
CID 22039362
(4-bromo-2-propan-2-ylphenoxy)-trimethylsilane
CID 167738069
(5-bromo-2-chlorophenoxy)boronic acid
CID 142782143
(5-bromo-2-methylphenoxy)boronic acid
CID 142782139
4-bromo-1-[(E)-3-chloroprop-2-enoxy]-2-propan-2-ylbenzene
CID 115402053
(4-bromo-2-propan-2-ylphenyl) 2-(2,6-dimethylphenoxy)acetate
CID 17188123
1-[3-bromo-4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanol
CID 115402404
3-bromo-2-(4-bromo-2-propan-2-ylphenoxy)pyridine
CID 115402194
4-bromo-2-hydroperoxy-1-propan-2-ylbenzene
CID 19915594
3-(4-bromo-2-propan-2-ylphenoxy)propanamide
CID 115401946
1-(5-bromo-2-methoxyphenyl)-2-chloropropan-1-ol
CID 116863652
3-[(4-bromo-2-propan-2-ylphenoxy)methyl]phenol
CID 113302917

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-propan-2-ylphenoxy)boronic acid?
The IUPAC name of (4-bromo-2-propan-2-ylphenoxy)boronic acid (CID 172686139) is (4-bromo-2-propan-2-ylphenoxy)boronic acid.
What is the SMILES notation for (4-bromo-2-propan-2-ylphenoxy)boronic acid?
The canonical SMILES for (4-bromo-2-propan-2-ylphenoxy)boronic acid is CC(C)c1cc(Br)ccc1OB(O)O.
What is the InChIKey of (4-bromo-2-propan-2-ylphenoxy)boronic acid?
The InChIKey is BBFULTRCGYLHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BBrO3/c1-6(2)8-5-7(11)3-4-9(8)14-10(12)13/h3-6,12-13H,1-2H3.
What are the key properties of (4-bromo-2-propan-2-ylphenoxy)boronic acid?
(4-bromo-2-propan-2-ylphenoxy)boronic acid has a molecular weight of 258.91 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-propan-2-ylphenoxy)boronic acid is sourced from PubChem (CID 172686139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).