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88496-88-2 molecular structure
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(butan-2-yl)boronic acid

ChemBase ID: 92631
Molecular Formular: C4H11BO2
Molecular Mass: 101.93994
Monoisotopic Mass: 102.08520999
SMILES and InChIs

SMILES:
B(C(CC)C)(O)O
Canonical SMILES:
CCC(B(O)O)C
InChI:
InChI=1S/C4H11BO2/c1-3-4(2)5(6)7/h4,6-7H,3H2,1-2H3
InChIKey:
MACOIFNUPFKZEI-UHFFFAOYSA-N

Cite this record

CBID:92631 http://www.chembase.cn/molecule-92631.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(butan-2-yl)boronic acid
IUPAC Traditional name
sec-butylboronic acid
Synonyms
2-Butylboronic acid
2-Butaneboronic acid
sec-Butylboronic acid
仲丁基硼酸
CAS Number
88496-88-2
MDL Number
MFCD06656265
PubChem SID
162079329
PubChem CID
15568382

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15568382 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4689895  LogD (pH = 7.4) 1.4527918 
Log P 1.4692  Molar Refractivity 24.2153 cm3
Polarizability 11.321108 Å3 Polar Surface Area 40.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 8.812031 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
85-89 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥95% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C4H11BO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 687200 external link
General description
May contain varying amounts of anhydride.
Packaging
1, 5 g in glass bottle
Application
Reactant for:
• Preparation of alkyl- and aryl quinones via silver nitrate-catalyzed coupling with quinones1
• Preparation of arenes by coupling reactions with aryl bromides and chlorides in the presence of palladium complexes of a (pentaphenylferrocenyl)di(tert-butyl)phosphine2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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