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104116-17-8 molecular structure
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(2-methoxynaphthalen-1-yl)boronic acid

ChemBase ID: 143279
Molecular Formular: C11H11BO3
Molecular Mass: 202.01424
Monoisotopic Mass: 202.08012461
SMILES and InChIs

SMILES:
B(c1c2ccccc2ccc1OC)(O)O
Canonical SMILES:
COc1ccc2c(c1B(O)O)cccc2
InChI:
InChI=1S/C11H11BO3/c1-15-10-7-6-8-4-2-3-5-9(8)11(10)12(13)14/h2-7,13-14H,1H3
InChIKey:
NHVWTZOWDLOBBS-UHFFFAOYSA-N

Cite this record

CBID:143279 http://www.chembase.cn/molecule-143279.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-methoxynaphthalen-1-yl)boronic acid
IUPAC Traditional name
2-methoxynaphthalen-1-ylboronic acid
Synonyms
(2-Methoxy-1-naphthalenyl)boronic acid
(2-Methoxy-1-naphthyl)boronic acid
1-(2-Methoxynaphthyl)boronic acid
2-Methoxy-1-naphthaleneboronic acid
2-甲氧基-1-萘硼酸
CAS Number
104116-17-8
MDL Number
MFCD11044173
PubChem SID
162237500
PubChem CID
4198751

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
717657 external link Add to cart Please log in.
Data Source Data ID
PubChem 4198751 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.277912  H Acceptors
H Donor LogD (pH = 5.5) 2.3885803 
LogD (pH = 7.4) 2.3355422  Log P 2.3893 
Molar Refractivity 53.5169 cm3 Polarizability 23.584383 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
125-130 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Empirical Formula (Hill Notation)
C11H11BO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 717657 external link
Packaging
1, 5 g in glass bottle
Application
Reactant for:
• Design of phosphorus C,P-ligands for environmentally benign cross-coupling reactions1
• Sterically hindered Suzuki-Miyaura coupling2
• Palladium-catalyzed cross-coupling reactions3
• Deboronation homocoupling reactions4
• Copper-catalyzed N-arylation of imidazoles5
• Stereoselective preparation of biaryl compounds via palladium-catalyzed asymmetric Suzuki-Miyaura coupling6

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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