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24388-23-6 molecular structure
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4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane

ChemBase ID: 75166
Molecular Formular: C12H17BO2
Molecular Mass: 204.07318
Monoisotopic Mass: 204.13216018
SMILES and InChIs

SMILES:
B1(c2ccccc2)OC(C(O1)(C)C)(C)C
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1ccccc1
InChI:
InChI=1S/C12H17BO2/c1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10/h5-9H,1-4H3
InChIKey:
KKLCYBZPQDOFQK-UHFFFAOYSA-N

Cite this record

CBID:75166 http://www.chembase.cn/molecule-75166.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
IUPAC Traditional name
4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
Synonyms
(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzene
Benzeneboronic acid, pinacol ester
(Pinacolboryl)benzene
Pinacol phenylboronate
cyclic tetramethylethylene ester benzeneboronic acid
4,4,5,5-Tetramethyl-2-phenyl-1,3,2-dioxaborolane
Phenylboronic acid pinacol ester
4,4,5,5-Tetramethyl-2-phenyl-1,3,2-dioxaborolane
(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZENE
4,4,5,5-四甲基-2-苯基-1,3,2-二氧杂硼烷
苯硼酸频哪醇酯
CAS Number
24388-23-6
MDL Number
MFCD00966985
PubChem SID
24883506
162040084
PubChem CID
570673

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9004  LogD (pH = 7.4) 3.9004 
Log P 3.9004  Molar Refractivity 55.7131 cm3
Polarizability 24.014795 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
27-31 °C(lit.) expand Show data source
Flash Point
107 °C expand Show data source
224.6 °F expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C12H17BO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 647098 external link
Packaging
5, 10, 50 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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