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363166-79-4 molecular structure
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[2,6-bis(propan-2-yl)phenyl]boronic acid

ChemBase ID: 143312
Molecular Formular: C12H19BO2
Molecular Mass: 206.08906
Monoisotopic Mass: 206.14781025
SMILES and InChIs

SMILES:
B(c1c(cccc1C(C)C)C(C)C)(O)O
Canonical SMILES:
OB(c1c(cccc1C(C)C)C(C)C)O
InChI:
InChI=1S/C12H19BO2/c1-8(2)10-6-5-7-11(9(3)4)12(10)13(14)15/h5-9,14-15H,1-4H3
InChIKey:
UPXGMXMTUMCLGD-UHFFFAOYSA-N

Cite this record

CBID:143312 http://www.chembase.cn/molecule-143312.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2,6-bis(propan-2-yl)phenyl]boronic acid
IUPAC Traditional name
2,6-diisopropylphenylboronic acid
Synonyms
2,6-Diisopropylphenylboronic acid
2,6-二异丙基苯硼酸
CAS Number
363166-79-4
MDL Number
MFCD16876786
PubChem SID
162237533
PubChem CID
25139608

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
719714 external link Add to cart Please log in.
Data Source Data ID
PubChem 25139608 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.825555  H Acceptors
H Donor LogD (pH = 5.5) 4.027596 
LogD (pH = 7.4) 4.0118823  Log P 4.0278 
Molar Refractivity 58.9851 cm3 Polarizability 24.442024 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
167-172 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
nwg expand Show data source
Empirical Formula (Hill Notation)
C12H19BO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 719714 external link
Packaging
1 g in glass bottle
Application
Reactant for:
• Synthesis of selective inhibitors of dihydrofolate reductase from Cryptosporidium1
• Synthesis of a boro aluminoxane capable of activating a zirconocene ethene polymerization catalyst2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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