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913836-08-5 molecular structure
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6-chloro-4-methylpyridin-3-yl hydrogen boronate

ChemBase ID: 298384
Molecular Formular: C6H7BClNO2
Molecular Mass: 171.38928
Monoisotopic Mass: 171.02583655
SMILES and InChIs

SMILES:
B(O)Oc1cnc(cc1C)Cl
Canonical SMILES:
OBOc1cnc(cc1C)Cl
InChI:
InChI=1S/C6H7BClNO2/c1-4-2-6(8)9-3-5(4)11-7-10/h2-3,7,10H,1H3
InChIKey:
PJTUZNDHZXFLGX-UHFFFAOYSA-N

Cite this record

CBID:298384 http://www.chembase.cn/molecule-298384.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-4-methylpyridin-3-yl hydrogen boronate
IUPAC Traditional name
6-chloro-4-methylpyridin-3-yl hydrogen boronate
Synonyms
2-Chloro-4-methylpyridine-5-boronic acid
2-氯-4-甲基吡啶-5-硼酸
CAS Number
913836-08-5
MDL Number
MFCD07368882
PubChem SID
180683915
PubChem CID
73995547

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 73995547 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.887383  H Acceptors
H Donor LogD (pH = 5.5) 2.1549628 
LogD (pH = 7.4) 2.1413631  Log P 2.1552 
Molar Refractivity 38.9395 cm3 Polarizability 16.439041 Å3
Polar Surface Area 42.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
105-107°C 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
26-37-60 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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