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913373-43-0 molecular structure
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(2-chloro-5-fluoropyridin-3-yl)boronic acid

ChemBase ID: 96938
Molecular Formular: C5H4BClFNO2
Molecular Mass: 175.3531632
Monoisotopic Mass: 175.00076467
SMILES and InChIs

SMILES:
n1c(c(cc(c1)F)B(O)O)Cl
Canonical SMILES:
Fc1cnc(c(c1)B(O)O)Cl
InChI:
InChI=1S/C5H4BClFNO2/c7-5-4(6(10)11)1-3(8)2-9-5/h1-2,10-11H
InChIKey:
DRMCJBKKTDFORC-UHFFFAOYSA-N

Cite this record

CBID:96938 http://www.chembase.cn/molecule-96938.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-chloro-5-fluoropyridin-3-yl)boronic acid
IUPAC Traditional name
2-chloro-5-fluoropyridin-3-ylboronic acid
Synonyms
2-Chloro-5-fluoropyridine-3-boronic acid
CAS Number
913373-43-0
MDL Number
MFCD03094988
PubChem SID
162083582
PubChem CID
24901774

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24901774 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.9139004  H Acceptors
H Donor LogD (pH = 5.5) 1.3544378 
LogD (pH = 7.4) 1.2405351  Log P 1.3561 
Molar Refractivity 34.5291 cm3 Polarizability 14.436199 Å3
Polar Surface Area 53.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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