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106094-36-4 molecular structure
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2-[(1E)-but-1-en-1-yl]-2H-1,3,2-benzodioxaborole

ChemBase ID: 163122
Molecular Formular: C10H11BO2
Molecular Mass: 174.00414
Monoisotopic Mass: 174.08520999
SMILES and InChIs

SMILES:
c1ccc2c(c1)OB(O2)/C=C/CC
Canonical SMILES:
CC/C=C/B1Oc2c(O1)cccc2
InChI:
InChI=1S/C10H11BO2/c1-2-3-8-11-12-9-6-4-5-7-10(9)13-11/h3-8H,2H2,1H3/b8-3+
InChIKey:
QTICDYDCSGBDQP-FPYGCLRLSA-N

Cite this record

CBID:163122 http://www.chembase.cn/molecule-163122.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1E)-but-1-en-1-yl]-2H-1,3,2-benzodioxaborole
IUPAC Traditional name
2-[(1E)-but-1-en-1-yl]-1,3,2-benzodioxaborole
Synonyms
2-(1E)-1-Butenyl-1,3,2-benzodioxaborole
(E)-2-(1-Butenyl)-1,3,2-benzodioxaborole
CAS Number
106094-36-4
PubChem SID
162257257
PubChem CID
11240765

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B689975 external link Add to cart
PubChem 11240765 external link
Data Source Data ID Price
TRC
B689975 external link Add to cart Please log in.
Data Source Data ID
PubChem 11240765 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.023  LogD (pH = 7.4) 3.023 
Log P 3.023  Molar Refractivity 70.727 cm3
Polarizability 20.848597 Å3 Polar Surface Area 26.28 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Clear Colorless Oil expand Show data source
Storage Condition
Refrigerator, 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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