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957060-96-7 molecular structure
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(2-chloro-5-cyanopyridin-3-yl)boronic acid

ChemBase ID: 91632
Molecular Formular: C6H4BClN2O2
Molecular Mass: 182.37216
Monoisotopic Mass: 182.00543546
SMILES and InChIs

SMILES:
n1c(c(cc(c1)C#N)B(O)O)Cl
Canonical SMILES:
N#Cc1cnc(c(c1)B(O)O)Cl
InChI:
InChI=1S/C6H4BClN2O2/c8-6-5(7(11)12)1-4(2-9)3-10-6/h1,3,11-12H
InChIKey:
JOXTUWQJEBJZEK-UHFFFAOYSA-N

Cite this record

CBID:91632 http://www.chembase.cn/molecule-91632.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-chloro-5-cyanopyridin-3-yl)boronic acid
IUPAC Traditional name
2-chloro-5-cyanopyridin-3-ylboronic acid
Synonyms
2-Chloro-5-cyanopyridine-3-boronic acid 96%
2-Chloro-5-cyanopyridine-3-boronic acid
2-氯-5-氰基吡啶-3-硼酸
CAS Number
957060-96-7
MDL Number
MFCD09027243
PubChem SID
162078331
PubChem CID
44119735

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119735 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.954571  H Acceptors
H Donor LogD (pH = 5.5) 1.0300862 
LogD (pH = 7.4) 0.9252141  Log P 1.0316 
Molar Refractivity 40.0343 cm3 Polarizability 16.49531 Å3
Polar Surface Area 77.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
238-241°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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