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852458-12-9 molecular structure
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[(1E)-but-1-en-1-yl]boronic acid

ChemBase ID: 163156
Molecular Formular: C4H9BO2
Molecular Mass: 99.92406
Monoisotopic Mass: 100.06955993
SMILES and InChIs

SMILES:
B(/C=C/CC)(O)O
Canonical SMILES:
CC/C=C/B(O)O
InChI:
InChI=1S/C4H9BO2/c1-2-3-4-5(6)7/h3-4,6-7H,2H2,1H3/b4-3+
InChIKey:
KKDBUAXGGKQJNY-ONEGZZNKSA-N

Cite this record

CBID:163156 http://www.chembase.cn/molecule-163156.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1E)-but-1-en-1-yl]boronic acid
IUPAC Traditional name
(1E)-but-1-en-1-ylboronic acid
Synonyms
1-Butenylboronic Acid
CAS Number
852458-12-9
PubChem SID
162257291
PubChem CID
21909132

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B690210 external link Add to cart
PubChem 21909132 external link
Data Source Data ID Price
TRC
B690210 external link Add to cart Please log in.
Data Source Data ID
PubChem 21909132 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 11.078568 Å3 Polar Surface Area 40.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) 1.3062  LogD (pH = 7.4) 1.3062 
Log P 1.3062  Molar Refractivity 24.886 cm3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Acetonitrile expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
85-89°C expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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