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2156-04-9 molecular structure
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(4-ethenylphenyl)boronic acid

ChemBase ID: 32887
Molecular Formular: C8H9BO2
Molecular Mass: 147.96686
Monoisotopic Mass: 148.06955993
SMILES and InChIs

SMILES:
c1(ccc(cc1)C=C)B(O)O
Canonical SMILES:
C=Cc1ccc(cc1)B(O)O
InChI:
InChI=1S/C8H9BO2/c1-2-7-3-5-8(6-4-7)9(10)11/h2-6,10-11H,1H2
InChIKey:
QWMJEUJXWVZSAG-UHFFFAOYSA-N

Cite this record

CBID:32887 http://www.chembase.cn/molecule-32887.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-ethenylphenyl)boronic acid
IUPAC Traditional name
4-ethenylphenylboronic acid
Synonyms
4-Vinylbenzeneboronic acid
(4-Ethenylphenyl)boronic acid
(p-Vinylphenyl)boronic acid
4-Vinylbenzeneboronic acid
4-Styrylboronic acid
p-Vinylbenzeneboronic acid
4-Vinylphenylboronic acid
4-Vinylphenylboronic acid
Styrene-4-boronic acid
4-Vinylphenylboronic acid
4-Vinylbenzeneboronic acid
4-乙烯基苯硼酸
CAS Number
2156-04-9
2156/4/9
EC Number
000-000-0
MDL Number
MFCD00239441
Beilstein Number
2829387
PubChem SID
24866162
160996194
PubChem CID
2734393

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.794699  H Acceptors
H Donor LogD (pH = 5.5) 2.5360808 
LogD (pH = 7.4) 2.5192335  Log P 2.5363 
Molar Refractivity 40.2898 cm3 Polarizability 17.058306 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
172-182°C expand Show data source
190-193 °C(lit.) expand Show data source
ca 190°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
Harmful Harmful (Xn) 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
20/21/22 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
36 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
H302-H312-H332 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
H2C=CHC6H4B(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 417580 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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