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153122-60-2 molecular structure
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(2-chloro-3-fluoropyridin-4-yl)boronic acid

ChemBase ID: 98069
Molecular Formular: C5H4BClFNO2
Molecular Mass: 175.3531632
Monoisotopic Mass: 175.00076467
SMILES and InChIs

SMILES:
n1c(c(c(cc1)B(O)O)F)Cl
Canonical SMILES:
OB(c1ccnc(c1F)Cl)O
InChI:
InChI=1S/C5H4BClFNO2/c7-5-4(8)3(6(10)11)1-2-9-5/h1-2,10-11H
InChIKey:
ZXGCWGYBIXCFMP-UHFFFAOYSA-N

Cite this record

CBID:98069 http://www.chembase.cn/molecule-98069.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-chloro-3-fluoropyridin-4-yl)boronic acid
IUPAC Traditional name
2-chloro-3-fluoropyridin-4-ylboronic acid
Synonyms
2-Chloro-3-fluoropyridine-4-boronic acid
CAS Number
153122-60-2
MDL Number
MFCD04972403
PubChem SID
162084535
PubChem CID
3302310

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3302310 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.9377203  H Acceptors
H Donor LogD (pH = 5.5) 1.3545264 
LogD (pH = 7.4) 1.245993  Log P 1.3561 
Molar Refractivity 34.5291 cm3 Polarizability 14.456667 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/Keep Cold 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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