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652148-91-9 molecular structure
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(5-chloropyridin-2-yl)boronic acid

ChemBase ID: 32057
Molecular Formular: C5H5BClNO2
Molecular Mass: 157.3627
Monoisotopic Mass: 157.01018649
SMILES and InChIs

SMILES:
c1(cnc(cc1)B(O)O)Cl
Canonical SMILES:
Clc1ccc(nc1)B(O)O
InChI:
InChI=1S/C5H5BClNO2/c7-4-1-2-5(6(9)10)8-3-4/h1-3,9-10H
InChIKey:
JEGHCYRKSUGHJH-UHFFFAOYSA-N

Cite this record

CBID:32057 http://www.chembase.cn/molecule-32057.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-chloropyridin-2-yl)boronic acid
IUPAC Traditional name
5-chloropyridin-2-ylboronic acid
Synonyms
5-Chloropyridine-2-boronic acid
2-Borono-5-chloropyridine
5-Chloro-2-pyridineboronic acid
5-Chloropyridine-2-boronic acid
5-氯吡啶-2-硼酸
CAS Number
652148-91-9
MDL Number
MFCD07368862
PubChem SID
160995364
PubChem CID
22832086

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.007637  H Acceptors
H Donor LogD (pH = 5.5) 1.5431579 
LogD (pH = 7.4) 1.4491261  Log P 1.5445 
Molar Refractivity 33.5649 cm3 Polarizability 14.584599 Å3
Polar Surface Area 53.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant/Store under Argon/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
96% 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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