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1072946-66-7 molecular structure
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(6-chloro-5-fluoropyridin-3-yl)boronic acid

ChemBase ID: 96939
Molecular Formular: C5H4BClFNO2
Molecular Mass: 175.3531632
Monoisotopic Mass: 175.00076467
SMILES and InChIs

SMILES:
n1c(c(cc(c1)B(O)O)F)Cl
Canonical SMILES:
OB(c1cnc(c(c1)F)Cl)O
InChI:
InChI=1S/C5H4BClFNO2/c7-5-4(8)1-3(2-9-5)6(10)11/h1-2,10-11H
InChIKey:
NWEKVQKALFWZHQ-UHFFFAOYSA-N

Cite this record

CBID:96939 http://www.chembase.cn/molecule-96939.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6-chloro-5-fluoropyridin-3-yl)boronic acid
IUPAC Traditional name
6-chloro-5-fluoropyridin-3-ylboronic acid
Synonyms
2-Chloro-3-fluoropyridine-5-boronic acid
CAS Number
1072946-66-7
MDL Number
MFCD04112500
PubChem SID
162083583
PubChem CID
24901773

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24901773 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.269332  H Acceptors
H Donor LogD (pH = 5.5) 1.355366 
LogD (pH = 7.4) 1.3013377  Log P 1.3561 
Molar Refractivity 34.5291 cm3 Polarizability 14.459361 Å3
Polar Surface Area 53.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant 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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