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865186-94-3 molecular structure
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3-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

ChemBase ID: 71290
Molecular Formular: C11H15BClNO2
Molecular Mass: 239.5063
Monoisotopic Mass: 239.08843681
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1cc(Cl)cnc1
Canonical SMILES:
Clc1cncc(c1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C11H15BClNO2/c1-10(2)11(3,4)16-12(15-10)8-5-9(13)7-14-6-8/h5-7H,1-4H3
InChIKey:
WCKBNAJTZUVHPD-UHFFFAOYSA-N

Cite this record

CBID:71290 http://www.chembase.cn/molecule-71290.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
IUPAC Traditional name
3-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
Synonyms
5-Chloropyridine-3-boronic acid pinacol ester
3-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
5-Chloropyridine-3-boronic acid pinacol ester
5-氯吡啶-3-硼酸频哪醇酯
CAS Number
865186-94-3
MDL Number
MFCD06798284
PubChem SID
162036880
PubChem CID
23157866

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1063635  LogD (pH = 7.4) 3.1064982 
Log P 3.1065  Molar Refractivity 58.361 cm3
Polarizability 24.992287 Å3 Polar Surface Area 31.35 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
79-81°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download 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
90+% 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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