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458532-98-4 molecular structure
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(3-chloropyridin-4-yl)boronic acid

ChemBase ID: 64159
Molecular Formular: C5H5BClNO2
Molecular Mass: 157.3627
Monoisotopic Mass: 157.01018649
SMILES and InChIs

SMILES:
c1(B(O)O)c(Cl)cncc1
Canonical SMILES:
OB(c1ccncc1Cl)O
InChI:
InChI=1S/C5H5BClNO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3,9-10H
InChIKey:
JLIHQPWLAOYTRH-UHFFFAOYSA-N

Cite this record

CBID:64159 http://www.chembase.cn/molecule-64159.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-chloropyridin-4-yl)boronic acid
IUPAC Traditional name
3-chloropyridin-4-ylboronic acid
Synonyms
4-Borono-3-chloropyridine
3-Chloropyridine-4-boronic acid
3-Chloro-4-pyridineboronic acid
3-Chloropyridine-4-boronic acid
(3-Chloropyridin-4-yl)boronic acid
3-氯吡啶-4-硼酸
CAS Number
458532-98-4
MDL Number
MFCD03425942
PubChem SID
162029898
PubChem CID
3861877

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.228224  H Acceptors
H Donor LogD (pH = 5.5) 0.845081 
LogD (pH = 7.4) 0.7860549  Log P 0.8459 
Molar Refractivity 33.2514 cm3 Polarizability 14.58597 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
95-97°C expand Show data source
95-97°C expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon/Store at -20°C 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 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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