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172975-69-8 molecular structure
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(3,5-dimethylphenyl)boronic acid

ChemBase ID: 10036
Molecular Formular: C8H11BO2
Molecular Mass: 149.98274
Monoisotopic Mass: 150.08520999
SMILES and InChIs

SMILES:
c1(cc(cc(c1)B(O)O)C)C
Canonical SMILES:
OB(c1cc(C)cc(c1)C)O
InChI:
InChI=1S/C8H11BO2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5,10-11H,1-2H3
InChIKey:
DJGHSJBYKIQHIK-UHFFFAOYSA-N

Cite this record

CBID:10036 http://www.chembase.cn/molecule-10036.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3,5-dimethylphenyl)boronic acid
IUPAC Traditional name
3,5-dimethylphenylboronic acid
Synonyms
3,5-Dimethylphenylboronic acid
3,5-Dimethylphenylboronic acid
3,5-Dimethylbenzeneboronic acid
(3,5-dimethylphenyl)boronic acid
3,5-Dimethylphenylboronic acid
3,5-Dimethylbenzeneboronic acid
3,5-二甲基苯硼酸
CAS Number
172975-69-8
EC Number
000-000-0
MDL Number
MFCD00185689
Beilstein Number
7368658
PubChem SID
24871545
160973343
PubChem CID
2734349

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.793289  H Acceptors
H Donor LogD (pH = 5.5) 2.57398 
LogD (pH = 7.4) 2.557079  Log P 2.5742 
Molar Refractivity 40.6859 cm3 Polarizability 17.063717 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
235-237°C expand Show data source
261-265 °C(lit.) expand Show data source
264 - 265°C expand Show data source
Hydrophobicity(logP)
2.593 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
26-37 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
≥95.0% expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
(CH3)2C6H3B(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 480088 external link
Other Notes
Contains varying amounts of anhydride
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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