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156641-98-4 molecular structure
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(6-methoxynaphthalen-2-yl)boronic acid

ChemBase ID: 32909
Molecular Formular: C11H11BO3
Molecular Mass: 202.01424
Monoisotopic Mass: 202.08012461
SMILES and InChIs

SMILES:
c1c(ccc2cc(ccc12)OC)B(O)O
Canonical SMILES:
COc1ccc2c(c1)ccc(c2)B(O)O
InChI:
InChI=1S/C11H11BO3/c1-15-11-5-3-8-6-10(12(13)14)4-2-9(8)7-11/h2-7,13-14H,1H3
InChIKey:
GZFAVYWCPSMLCM-UHFFFAOYSA-N

Cite this record

CBID:32909 http://www.chembase.cn/molecule-32909.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6-methoxynaphthalen-2-yl)boronic acid
IUPAC Traditional name
6-methoxynaphthalen-2-ylboronic acid
Synonyms
6-Methoxy-2-naphthalenylboronic acid
6-Methoxy-2-naphthylboronic acid
6-Methoxynaphthalene-2-boronic acid
6-Methoxy-2-naphthaleneboronic acid
6-Methoxynaphthalene-2-boronic acid
(6-methoxy-2-naphthyl)boronic acid
6-Methoxynaphthalene-2-boronic acid
6-Methoxy-2-naphthaleneboronic acid
6-甲氧基-2-萘硼酸
CAS Number
156641-98-4
MDL Number
MFCD03093087
Beilstein Number
7636998
PubChem SID
24874233
160996216
PubChem CID
4641692

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.706526  H Acceptors
H Donor LogD (pH = 5.5) 2.3890316 
LogD (pH = 7.4) 2.3684824  Log P 2.3893 
Molar Refractivity 53.5169 cm3 Polarizability 23.580858 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
>295 °C(lit.) expand Show data source
>295°C expand Show data source
ca 245°C dec. 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
26-36 expand Show data source
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 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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥95% expand Show data source
95% expand Show data source
97% expand Show data source
Linear Formula
C10H6OCH3B(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 521892 external link
General description
Contains varying amounts of anhydride.
Packaging
5 g in glass bottle
Application
Reactant for:
• Suzuki-Miyaura coupling1
• Enantioselective a-arylation of carbonyls via copper-bisoxazoline catalysis2
• Enantioselective synthesis of aryl ketones3
• Copper-catalyzed trifluoromethylation4
• Rhodium-catalyzed oxidative coupling with alkynes5

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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