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519054-55-8 molecular structure
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2-(1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

ChemBase ID: 78259
Molecular Formular: C14H17BO3
Molecular Mass: 244.09398
Monoisotopic Mass: 244.1270748
SMILES and InChIs

SMILES:
O1B(c2ccc3c(c2)cco3)OC(C1(C)C)(C)C
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1ccc2c(c1)cco2
InChI:
InChI=1S/C14H17BO3/c1-13(2)14(3,4)18-15(17-13)11-5-6-12-10(9-11)7-8-16-12/h5-9H,1-4H3
InChIKey:
ZQCCCOMKYKVFFN-UHFFFAOYSA-N

Cite this record

CBID:78259 http://www.chembase.cn/molecule-78259.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC Traditional name
2-(1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Synonyms
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[b]furan
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran
Benzo[b]furan-5-boronic acid, pinacol ester
CAS Number
519054-55-8
MDL Number
MFCD04115374
PubChem SID
162043044
PubChem CID
2795190

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2795190 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1792  LogD (pH = 7.4) 4.1792 
Log P 4.1792  Molar Refractivity 64.5542 cm3
Polarizability 28.396112 Å3 Polar Surface Area 31.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
63-66°C expand Show data source
Boiling Point
90-120/0mmHg°C expand Show data source
Storage Warning
Irritant/Store under Argon expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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