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208399-66-0 molecular structure
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(4-methoxy-2-methylphenyl)boronic acid

ChemBase ID: 32756
Molecular Formular: C8H11BO3
Molecular Mass: 165.98214
Monoisotopic Mass: 166.08012461
SMILES and InChIs

SMILES:
c1(c(cc(cc1)OC)C)B(O)O
Canonical SMILES:
COc1ccc(c(c1)C)B(O)O
InChI:
InChI=1S/C8H11BO3/c1-6-5-7(12-2)3-4-8(6)9(10)11/h3-5,10-11H,1-2H3
InChIKey:
AMSQNQJCBXQYEX-UHFFFAOYSA-N

Cite this record

CBID:32756 http://www.chembase.cn/molecule-32756.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-methoxy-2-methylphenyl)boronic acid
IUPAC Traditional name
4-methoxy-2-methylphenylboronic acid
Synonyms
4-Methoxy-2-methylphenylboronic acid
4-Methoxy-2-methylbenzeneboronic acid
4-Methoxy-2-methylbenzeneboronic acid
2-Methyl-4-methoxyphenylboronic acid
4-METHOXY-2-METHYLPHENYLBORONIC ACID
2-Methyl-4-methoxybenzeneboronic acid
2-Methyl-4-methoxyphenylboronic acid
4-Methoxy-2-methylbenzeneboronic acid
4-Methoxy-2-methylphenylboronic acid
4-甲氧基-2-甲基苯硼酸
CAS Number
208399-66-0
EC Number
000-000-0
MDL Number
MFCD02684315
Beilstein Number
8111222
PubChem SID
160996063
24883021
PubChem CID
2773486

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.949998  H Acceptors
H Donor LogD (pH = 5.5) 1.8541467 
LogD (pH = 7.4) 1.8422942  Log P 1.8543 
Molar Refractivity 42.1079 cm3 Polarizability 17.815147 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
169-174 °C(lit.) expand Show data source
191°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Linear Formula
CH3OC6H3(CH3)B(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 639370 external link
Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle
Application
Reactant for preparation of biologically active molecules:
• Preparation of hydroxyphenylnaphthols as 17β-hydroxysteroid dehydrogenase Type 2 inhibitors1Reactant for:
• Preparation of axially-chiral biarylphosphonates by asymmetric Suzuki coupling catalyzed by palladium complexes with helically-chiral polyquinoxaline phosphine and polyphosphine copolymers2
• Preparation of arylpyrimidines and their use in regioselective acetoxylation3
• Preparation of N-arylated azoles via copper fluorapatite-catalyzed arylation4

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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