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1003043-40-0 molecular structure
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(6-chloro-5-methylpyridin-3-yl)boronic acid

ChemBase ID: 32671
Molecular Formular: C6H7BClNO2
Molecular Mass: 171.38928
Monoisotopic Mass: 171.02583655
SMILES and InChIs

SMILES:
c1(c(cc(cn1)B(O)O)C)Cl
Canonical SMILES:
OB(c1cnc(c(c1)C)Cl)O
InChI:
InChI=1S/C6H7BClNO2/c1-4-2-5(7(10)11)3-9-6(4)8/h2-3,10-11H,1H3
InChIKey:
WWOOKOBRTKSRLV-UHFFFAOYSA-N

Cite this record

CBID:32671 http://www.chembase.cn/molecule-32671.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6-chloro-5-methylpyridin-3-yl)boronic acid
IUPAC Traditional name
6-chloro-5-methylpyridin-3-ylboronic acid
Synonyms
2-Chloro-3-methylpyridine-5-boronic acid
6-Chloro-5-methylpyridine-3-boronic acid
6-Chloro-5-methylpyridine-3-boronic acid
6-氯-5-甲基吡啶-3-硼酸
CAS Number
1003043-40-0
MDL Number
MFCD03411564
PubChem SID
160995978
PubChem CID
17750236

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.419313  H Acceptors
H Donor LogD (pH = 5.5) 1.6832759 
LogD (pH = 7.4) 1.6443318  Log P 1.6838 
Molar Refractivity 39.3539 cm3 Polarizability 16.379324 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
180-183°C expand Show data source
Storage Warning
IRRITANT 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 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
95% 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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