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103986-53-4 molecular structure
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(4-methylnaphthalen-1-yl)boronic acid

ChemBase ID: 32575
Molecular Formular: C11H11BO2
Molecular Mass: 186.01484
Monoisotopic Mass: 186.08520999
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(ccc2C)B(O)O
Canonical SMILES:
OB(c1ccc(c2c1cccc2)C)O
InChI:
InChI=1S/C11H11BO2/c1-8-6-7-11(12(13)14)10-5-3-2-4-9(8)10/h2-7,13-14H,1H3
InChIKey:
JHVQEUGNYSVSDH-UHFFFAOYSA-N

Cite this record

CBID:32575 http://www.chembase.cn/molecule-32575.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-methylnaphthalen-1-yl)boronic acid
IUPAC Traditional name
4-methylnaphthalen-1-ylboronic acid
Synonyms
1-Methylnaphthalene-4-boronic acid
1-Borono-4-methylnaphthalene
4-Methylnaphthalene-1-boronic acid
(4-Methylnaphth-1-yl)boronic acid
4-Methyl-1-naphthalenylboronic acid
4-Methyl-1-naphthaleneboronic acid
4-Methylnaphthalene-1-boronic acid
4-甲基-1-萘硼酸
4-甲基萘-1-硼酸
CAS Number
103986-53-4
MDL Number
MFCD01632204
PubChem SID
24874206
160995882
PubChem CID
2773511

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.712977  H Acceptors
H Donor LogD (pH = 5.5) 3.1089356 
LogD (pH = 7.4) 3.088682  Log P 3.1092 
Molar Refractivity 52.0949 cm3 Polarizability 22.878433 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
229-235 °C (dec.)(lit.) expand Show data source
229-235°C expand Show data source
229-235°CC expand Show data source
239-240°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold/Store under Argon 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
26-37-60 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
96% expand Show data source
97% expand Show data source
Linear Formula
CH3C10H6B(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 521450 external link
Other Notes
Contains varying amounts of anhydride
Packaging
10 g in glass bottle
Application
Reactant for:Suzuki-Miyaura coupling1,2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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