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128388-54-5 molecular structure
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(3,5-diphenylphenyl)boronic acid

ChemBase ID: 296506
Molecular Formular: C18H15BO2
Molecular Mass: 274.1215
Monoisotopic Mass: 274.11651012
SMILES and InChIs

SMILES:
B(c1cc(cc(c1)c1ccccc1)c1ccccc1)(O)O
Canonical SMILES:
OB(c1cc(cc(c1)c1ccccc1)c1ccccc1)O
InChI:
InChI=1S/C18H15BO2/c20-19(21)18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15/h1-13,20-21H
InChIKey:
MRBZYVMZUBUDAX-UHFFFAOYSA-N

Cite this record

CBID:296506 http://www.chembase.cn/molecule-296506.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3,5-diphenylphenyl)boronic acid
IUPAC Traditional name
3,5-diphenylphenylboronic acid
Synonyms
3,5-Diphenylbenzeneboronic acid
(3,5-Diphenylphenyl)boronic acid
1,1':3',1''-Terphenyl-5'-boronic acid
(3,5-Diphenylphenyl)boronic acid
1,1':3',1''-三联苯-5'-硼酸
CAS Number
128388-54-5
MDL Number
MFCD09953491
PubChem SID
180682037
PubChem CID
14739363

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14739363 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.668645  H Acceptors
H Donor LogD (pH = 5.5) 5.008307 
LogD (pH = 7.4) 4.985934  Log P 5.0086 
Molar Refractivity 80.8759 cm3 Polarizability 35.684788 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
292-296°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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