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608534-43-6 molecular structure
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2-(2,2-diphenylethyl)-1,3,6,2-dioxazaborocane

ChemBase ID: 295033
Molecular Formular: C18H22BNO2
Molecular Mass: 295.18378
Monoisotopic Mass: 295.17435935
SMILES and InChIs

SMILES:
B1(OCCNCCO1)CC(c1ccccc1)c1ccccc1
Canonical SMILES:
N1CCOB(OCC1)CC(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C18H22BNO2/c1-3-7-16(8-4-1)18(17-9-5-2-6-10-17)15-19-21-13-11-20-12-14-22-19/h1-10,18,20H,11-15H2
InChIKey:
ZHURKSONLXTDNH-UHFFFAOYSA-N

Cite this record

CBID:295033 http://www.chembase.cn/molecule-295033.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,2-diphenylethyl)-1,3,6,2-dioxazaborocane
IUPAC Traditional name
2-(2,2-diphenylethyl)-1,3,6,2-dioxazaborocane
Synonyms
2,2-Diphenylethylboronic acid diethanolamine ester
2,2-联苯基-1-乙基硼酸 二乙醇胺 酯
CAS Number
608534-43-6
MDL Number
MFCD03788754
PubChem SID
180680564
PubChem CID
24208879

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 24208879 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1780487  LogD (pH = 7.4) 2.8151543 
Log P 4.4352  Molar Refractivity 84.5691 cm3
Polarizability 35.103024 Å3 Polar Surface Area 30.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
178-191°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
26-37-60 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
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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