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913835-86-6 molecular structure
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(2-chloro-5-methylpyridin-3-yl)boronic acid

ChemBase ID: 87727
Molecular Formular: C6H7BClNO2
Molecular Mass: 171.38928
Monoisotopic Mass: 171.02583655
SMILES and InChIs

SMILES:
n1c(c(cc(c1)C)B(O)O)Cl
Canonical SMILES:
Cc1cnc(c(c1)B(O)O)Cl
InChI:
InChI=1S/C6H7BClNO2/c1-4-2-5(7(10)11)6(8)9-3-4/h2-3,10-11H,1H3
InChIKey:
ZMHWEBDZKPQNHG-UHFFFAOYSA-N

Cite this record

CBID:87727 http://www.chembase.cn/molecule-87727.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-chloro-5-methylpyridin-3-yl)boronic acid
IUPAC Traditional name
2-chloro-5-methylpyridin-3-ylboronic acid
Synonyms
2-Chloro-5-methylpyridine-3-boronic acid
2-Chloro-5-methylpyridine-3-boronic acid
2-Chloro-5-methylpyridine-3-boronic acid 98%
(2-chloro-5-methyl-3-pyridinyl)boronic acid
2-氯-5-甲基吡啶-3-硼酸
CAS Number
913835-86-6
MDL Number
MFCD04112563
PubChem SID
162074767
PubChem CID
2763126

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.09102  H Acceptors
H Donor LogD (pH = 5.5) 1.6826886 
LogD (pH = 7.4) 1.6036509  Log P 1.6838 
Molar Refractivity 39.3539 cm3 Polarizability 16.380507 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
115-118°C expand Show data source
115-118°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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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