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913836-15-4 molecular structure
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(6-chloro-2-methylpyridin-3-yl)boronic acid

ChemBase ID: 71377
Molecular Formular: C6H7BClNO2
Molecular Mass: 171.38928
Monoisotopic Mass: 171.02583655
SMILES and InChIs

SMILES:
c1(c(ccc(n1)Cl)B(O)O)C
Canonical SMILES:
OB(c1ccc(nc1C)Cl)O
InChI:
InChI=1S/C6H7BClNO2/c1-4-5(7(10)11)2-3-6(8)9-4/h2-3,10-11H,1H3
InChIKey:
WEKRUIAZOLIAOG-UHFFFAOYSA-N

Cite this record

CBID:71377 http://www.chembase.cn/molecule-71377.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6-chloro-2-methylpyridin-3-yl)boronic acid
IUPAC Traditional name
6-chloro-2-methylpyridin-3-ylboronic acid
Synonyms
6-Chloro-2-methylpyridine-3-boronic acid
6-Chloro-2-methylpyridine-3-boronic acid
6-Chloro-2-methylpyridine-3-boronic acid 98%
6-氯-2-甲基吡啶-3-硼酸
CAS Number
913836-15-4
MDL Number
MFCD07368875
PubChem SID
162036967
PubChem CID
44119152

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.495382  H Acceptors
H Donor LogD (pH = 5.5) 1.3867517 
LogD (pH = 7.4) 1.3538364  Log P 1.3872 
Molar Refractivity 38.9042 cm3 Polarizability 16.380337 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
154-156°C expand Show data source
154-156°C 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
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
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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