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1073353-71-5 molecular structure
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3-chloro-2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

ChemBase ID: 296463
Molecular Formular: C11H14BClFNO2
Molecular Mass: 257.4967632
Monoisotopic Mass: 257.07901499
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1ccnc(c1Cl)F
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1ccnc(c1Cl)F
InChI:
InChI=1S/C11H14BClFNO2/c1-10(2)11(3,4)17-12(16-10)7-5-6-15-9(14)8(7)13/h5-6H,1-4H3
InChIKey:
GCFCLRRKQXUVJM-UHFFFAOYSA-N

Cite this record

CBID:296463 http://www.chembase.cn/molecule-296463.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
IUPAC Traditional name
3-chloro-2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
Synonyms
3-Chloro-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
3-Chloro-2-fluoropyridine-4-boronic acid pinacol ester
3-氯-2-氟吡啶-4-硼酸频哪酯
CAS Number
1073353-71-5
MDL Number
MFCD09037476
PubChem SID
180681994
PubChem CID
44755156

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 44755156 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 24.752079 Å3 Polar Surface Area 31.35 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) 3.7032  LogD (pH = 7.4) 3.7032 
Log P 3.7032  Molar Refractivity 59.5921 cm3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
76-80°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 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
P280G-P305+P351+P338 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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