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868755-79-7 molecular structure
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2-[4-(furan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

ChemBase ID: 92545
Molecular Formular: C16H19BO3
Molecular Mass: 270.13126
Monoisotopic Mass: 270.14272487
SMILES and InChIs

SMILES:
o1cccc1c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1ccc(cc1)c1ccco1
InChI:
InChI=1S/C16H19BO3/c1-15(2)16(3,4)20-17(19-15)13-9-7-12(8-10-13)14-6-5-11-18-14/h5-11H,1-4H3
InChIKey:
PUCSCLCOEROOCP-UHFFFAOYSA-N

Cite this record

CBID:92545 http://www.chembase.cn/molecule-92545.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(furan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC Traditional name
2-[4-(furan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Synonyms
2-[4-(2-furyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2-[4-(Fur-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
4-(Fur-2-yl)benzeneboronic acid, pinacol ester, tech
CAS Number
868755-79-7
MDL Number
MFCD08435855
PubChem SID
162079243
PubChem CID
18525723

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18525723 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.5332  LogD (pH = 7.4) 4.5332 
Log P 4.5332  Molar Refractivity 73.2402 cm3
Polarizability 31.849154 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
61-65°C expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source
Purity
Tech expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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