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847664-64-6 molecular structure
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(2,5-dichloropyridin-4-yl)boronic acid

ChemBase ID: 64835
Molecular Formular: C5H4BCl2NO2
Molecular Mass: 191.80776
Monoisotopic Mass: 190.97121413
SMILES and InChIs

SMILES:
c1c(ncc(c1B(O)O)Cl)Cl
Canonical SMILES:
Clc1ncc(c(c1)B(O)O)Cl
InChI:
InChI=1S/C5H4BCl2NO2/c7-4-2-9-5(8)1-3(4)6(10)11/h1-2,10-11H
InChIKey:
BEJJMDOFMZCRST-UHFFFAOYSA-N

Cite this record

CBID:64835 http://www.chembase.cn/molecule-64835.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,5-dichloropyridin-4-yl)boronic acid
IUPAC Traditional name
2,5-dichloropyridin-4-ylboronic acid
Synonyms
2,5-Dichloropyridine-4-boronic acid
2,5-Dichloropyridine-4-boronic acid
2,5-二氯吡啶-4-硼酸
CAS Number
847664-64-6
847664-64-62
MDL Number
MFCD06798254
PubChem SID
162030574
PubChem CID
12177416

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.139183  H Acceptors
H Donor LogD (pH = 5.5) 1.7336098 
LogD (pH = 7.4) 1.6622089  Log P 1.7346 
Molar Refractivity 39.1175 cm3 Polarizability 16.596638 Å3
Polar Surface Area 53.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
161-163°C expand Show data source
ca 150°C dec. expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold 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
false expand Show data source
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
96% expand Show data source
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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