(2-hydroxy-4-methylphenyl)methylboronic acid

C8H11BO3 — CID 57416355

IUPAC(2-hydroxy-4-methylphenyl)methylboronic acid
SMILESCc1ccc(CB(O)O)c(O)c1
InChIInChI=1S/C8H11BO3/c1-6-2-3-7(5-9(11)12)8(10)4-6/h2-4,10-12H,5H2,1H3
InChIKeyKWRAIRDWBBCTLA-UHFFFAOYSA-N
MW165.99 g/mol
LogP0.26
Rot. Bonds2

About (2-hydroxy-4-methylphenyl)methylboronic acid

(2-hydroxy-4-methylphenyl)methylboronic acid (PubChem CID 57416355) has the molecular formula C8H11BO3 and a molecular weight of 165.99 g/mol. Its IUPAC name is (2-hydroxy-4-methylphenyl)methylboronic acid.

Molecular Properties

Compound Name(2-hydroxy-4-methylphenyl)methylboronic acid
PubChem CID57416355
Molecular FormulaC8H11BO3
Molecular Weight165.99 g/mol
Exact Mass166.08
IUPAC Name(2-hydroxy-4-methylphenyl)methylboronic acid
SMILESCc1ccc(CB(O)O)c(O)c1
InChIInChI=1S/C8H11BO3/c1-6-2-3-7(5-9(11)12)8(10)4-6/h2-4,10-12H,5H2,1H3
InChIKeyKWRAIRDWBBCTLA-UHFFFAOYSA-N
XLogP0.26
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.99
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-ethyl-5-methylphenol
CID 142001660
2-(ethylsulfanylmethyl)-5-methylphenol
CID 14452460
2-(2-aminoethyl)-5-methylphenol
CID 55254754
2-(hydroperoxymethyl)-5-methylphenol
CID 21351355
1-chloro-3-(2-hydroxy-4-methylphenyl)propan-2-one
CID 130895679
bis(4-methylbenzene-1,2-diol);zirconium
CID 23558294
4-[(2,4-dimethylphenyl)methyl]-6-methylbenzene-1,3-diol
CID 162304055
2-(2,5-dimethylpyrrol-1-yl)-5-methylphenol
CID 2125369
5-methyl-2-[(3-methylphenoxy)methyl]phenol
CID 117221129
CID 175892141
CID 175892141
2,5-dimethylphenol;samarium
CID 87732062
2,5-dimethylphenol;ethane
CID 143419778

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-4-methylphenyl)methylboronic acid?
The IUPAC name of (2-hydroxy-4-methylphenyl)methylboronic acid (CID 57416355) is (2-hydroxy-4-methylphenyl)methylboronic acid.
What is the SMILES notation for (2-hydroxy-4-methylphenyl)methylboronic acid?
The canonical SMILES for (2-hydroxy-4-methylphenyl)methylboronic acid is Cc1ccc(CB(O)O)c(O)c1.
What is the InChIKey of (2-hydroxy-4-methylphenyl)methylboronic acid?
The InChIKey is KWRAIRDWBBCTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BO3/c1-6-2-3-7(5-9(11)12)8(10)4-6/h2-4,10-12H,5H2,1H3.
What are the key properties of (2-hydroxy-4-methylphenyl)methylboronic acid?
(2-hydroxy-4-methylphenyl)methylboronic acid has a molecular weight of 165.99 g/mol, XLogP of 0.26, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4-methylphenyl)methylboronic acid is sourced from PubChem (CID 57416355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).