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872041-85-5 molecular structure
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(5-chloropyridin-3-yl)boronic acid

ChemBase ID: 64495
Molecular Formular: C5H5BClNO2
Molecular Mass: 157.3627
Monoisotopic Mass: 157.01018649
SMILES and InChIs

SMILES:
c1(B(O)O)cc(Cl)cnc1
Canonical SMILES:
OB(c1cncc(c1)Cl)O
InChI:
InChI=1S/C5H5BClNO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3,9-10H
InChIKey:
NJXYBTMCTZAUEE-UHFFFAOYSA-N

Cite this record

CBID:64495 http://www.chembase.cn/molecule-64495.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-chloropyridin-3-yl)boronic acid
IUPAC Traditional name
5-chloropyridin-3-ylboronic acid
Synonyms
(3-Chloro-5-pyridyl)boronic acid
(3-Chloropyridin-5-yl)boronic acid
(5-Chloropyridin-3-yl)boronic acid
3-Chloropyridine-5-boronic acid
5-Chloropyridine-3-boronic acid
5-Chloro-3-pyridineboronic acid
5-Chloropyridine-3-boronic acid
5-Chloropyridine-3-boronic acid
3-氯吡啶-5-硼酸
5-氯吡啶-3-硼酸
5-氯-3-吡啶硼酸
5-氯吡啶-3-硼酸
CAS Number
872041-85-5
MDL Number
MFCD06798243
PubChem SID
162030234
PubChem CID
20111877

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.285194  H Acceptors
H Donor LogD (pH = 5.5) 0.84504604 
LogD (pH = 7.4) 0.79298604  Log P 0.8459 
Molar Refractivity 33.2514 cm3 Polarizability 14.576675 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
255-260 °C expand Show data source
Storage Warning
Harmful expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
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 Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥95% expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C5H5BClNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 721034 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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