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145240-28-4 molecular structure
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(4-butylphenyl)boronic acid

ChemBase ID: 32835
Molecular Formular: C10H15BO2
Molecular Mass: 178.0359
Monoisotopic Mass: 178.11651012
SMILES and InChIs

SMILES:
c1c(ccc(c1)B(O)O)CCCC
Canonical SMILES:
CCCCc1ccc(cc1)B(O)O
InChI:
InChI=1S/C10H15BO2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8,12-13H,2-4H2,1H3
InChIKey:
UGZUUTHZEATQAM-UHFFFAOYSA-N

Cite this record

CBID:32835 http://www.chembase.cn/molecule-32835.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-butylphenyl)boronic acid
IUPAC Traditional name
4-butylphenylboronic acid
Synonyms
4-Butylphenylboronic acid
4-n-Butylbenzeneboronic acid
4-n-Butylphenylboronic acid
4-n-Butylbenzeneboronic acid
4-Butylphenylboronic acid
4-丁基苯硼酸
4-正丁基苯硼酸
CAS Number
145240-28-4
EC Number
000-000-0
MDL Number
MFCD02093926
Beilstein Number
6920034
PubChem SID
24874209
160996142
PubChem CID
4100860

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.848783  H Acceptors
H Donor LogD (pH = 5.5) 3.2957065 
LogD (pH = 7.4) 3.2807975  Log P 3.2959 
Molar Refractivity 49.4477 cm3 Polarizability 20.831528 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
103-106°C expand Show data source
91-106°C expand Show data source
91-97 °C expand Show data source
91-97 °C(lit.) 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
26-37 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
CH3(CH2)3C6H4B(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 521493 external link
Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle
Application
Reactant for:Suzuki-Miyaura cross-couplings1,2NHC-Iron-catalyzed aerobic oxidative aromatic esterification of aldehydes3Palladium-catalyzed oxidative Heck-type reactions4

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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