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154549-38-9 molecular structure
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[2,4,6-tris(propan-2-yl)phenyl]boronic acid

ChemBase ID: 143570
Molecular Formular: C15H25BO2
Molecular Mass: 248.1688
Monoisotopic Mass: 248.19476044
SMILES and InChIs

SMILES:
B(c1c(cc(cc1C(C)C)C(C)C)C(C)C)(O)O
Canonical SMILES:
CC(c1cc(cc(c1B(O)O)C(C)C)C(C)C)C
InChI:
InChI=1S/C15H25BO2/c1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6/h7-11,17-18H,1-6H3
InChIKey:
FGFYEKLWZBTLEW-UHFFFAOYSA-N

Cite this record

CBID:143570 http://www.chembase.cn/molecule-143570.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2,4,6-tris(propan-2-yl)phenyl]boronic acid
IUPAC Traditional name
2,4,6-triisopropylphenylboronic acid
Synonyms
2,4,6-Triisopropylbenzeneboronic acid
2,4,6-Triisopropylphenylboronic acid
2,4,6-Triisopropylphenylboronic acid
2,4,6-Triisopropylbenzeneboronic acid
2,4,6-三异丙基苯硼酸
CAS Number
154549-38-9
MDL Number
MFCD02683099
PubChem SID
162237788
PubChem CID
15153544

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15153544 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.910803  H Acceptors
H Donor LogD (pH = 5.5) 5.2216325 
LogD (pH = 7.4) 5.208677  Log P 5.2218 
Molar Refractivity 73.1759 cm3 Polarizability 29.898407 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
167-172 °C expand Show data source
ca 165°C dec. expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
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
Storage Temperature
2-8°C expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C15H25BO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 735051 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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