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662138-96-7 molecular structure
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6-phenyl-2-(pyridin-2-yl)-1,3,6,2-dioxazaborocane

ChemBase ID: 142375
Molecular Formular: C15H17BN2O2
Molecular Mass: 268.11868
Monoisotopic Mass: 268.13830819
SMILES and InChIs

SMILES:
B1(OCCN(CCO1)c1ccccc1)c1ccccn1
Canonical SMILES:
c1ccc(cc1)N1CCOB(OCC1)c1ccccn1
InChI:
InChI=1S/C15H17BN2O2/c1-2-6-14(7-3-1)18-10-12-19-16(20-13-11-18)15-8-4-5-9-17-15/h1-9H,10-13H2
InChIKey:
QDIQDVHNUYDVDD-UHFFFAOYSA-N

Cite this record

CBID:142375 http://www.chembase.cn/molecule-142375.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-phenyl-2-(pyridin-2-yl)-1,3,6,2-dioxazaborocane
IUPAC Traditional name
6-phenyl-2-(pyridin-2-yl)-1,3,6,2-dioxazaborocane
Synonyms
[[2,2′-(Phenylimino-κN)bis[ethanolato-κO]](2-)]-2-pyridinylboron
2-Pyridineboronic acid N-phenyldiethanolamine ester
吡啶-2-硼酸 N-苯胺二乙醇酯
CAS Number
662138-96-7
MDL Number
MFCD06798116
PubChem SID
162236605
24883522
PubChem CID
16119965

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
647284 external link Add to cart Please log in.
Data Source Data ID
PubChem 16119965 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.4374976  LogD (pH = 7.4) 4.4376974 
Log P 4.4377  Molar Refractivity 74.2733 cm3
Polarizability 30.163155 Å3 Polar Surface Area 34.59 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
3175 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
4.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
41-67 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H228-H315-H318 expand Show data source
GHS Precautionary statements
P210-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 3175 4.1/PG 2 expand Show data source
Empirical Formula (Hill Notation)
C15H17BN2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 647284 external link
General description
May contain varying amounts of isopropanol and N-phenyldiethanolamine as stabilizers
Packaging
1, 5, 10 g in glass bottle
Application
Reactant involved in Suzuki-Miyaura cross-coupling reactions for synthesis of 2-pyridylboronate1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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