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144432-80-4 molecular structure
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4,4,5,5-tetramethyl-2-(4-phenylphenyl)-1,3,2-dioxaborolane

ChemBase ID: 77577
Molecular Formular: C18H21BO2
Molecular Mass: 280.16914
Monoisotopic Mass: 280.16346031
SMILES and InChIs

SMILES:
B1(c2ccc(cc2)c2ccccc2)OC(C(O1)(C)C)(C)C
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1ccc(cc1)c1ccccc1
InChI:
InChI=1S/C18H21BO2/c1-17(2)18(3,4)21-19(20-17)16-12-10-15(11-13-16)14-8-6-5-7-9-14/h5-13H,1-4H3
InChIKey:
REDKQKNJWVIPIO-UHFFFAOYSA-N

Cite this record

CBID:77577 http://www.chembase.cn/molecule-77577.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,4,5,5-tetramethyl-2-(4-phenylphenyl)-1,3,2-dioxaborolane
IUPAC Traditional name
4,4,5,5-tetramethyl-2-(4-phenylphenyl)-1,3,2-dioxaborolane
Synonyms
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)diphenyl
Biphenyl-4-boronic acid, pinacol ester
Biphenyl-4-boronic acid pinacol ester
4-BIPHENYLBORONIC ACID, PINACOL ESTER
CAS Number
144432-80-4
MDL Number
MFCD07368291
PubChem SID
162042449
PubChem CID
11989651

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11989651 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.5848  LogD (pH = 7.4) 5.5848 
Log P 5.5848  Molar Refractivity 80.8493 cm3
Polarizability 35.065853 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
TSCA Listed
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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