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851756-52-0 molecular structure
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[2-chloro-6-(trifluoromethyl)phenyl]boronic acid

ChemBase ID: 32688
Molecular Formular: C7H5BClF3O2
Molecular Mass: 224.3726096
Monoisotopic Mass: 224.00232214
SMILES and InChIs

SMILES:
c1ccc(c(c1C(F)(F)F)B(O)O)Cl
Canonical SMILES:
OB(c1c(Cl)cccc1C(F)(F)F)O
InChI:
InChI=1S/C7H5BClF3O2/c9-5-3-1-2-4(7(10,11)12)6(5)8(13)14/h1-3,13-14H
InChIKey:
ARGDVPMTQZNUBG-UHFFFAOYSA-N

Cite this record

CBID:32688 http://www.chembase.cn/molecule-32688.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-chloro-6-(trifluoromethyl)phenyl]boronic acid
IUPAC Traditional name
2-chloro-6-(trifluoromethyl)phenylboronic acid
Synonyms
2-Chloro-6-(trifluoromethyl)phenylboronic acid
2-Chloro-6-(trifluoromethyl)benzeneboronic acid
CAS Number
851756-52-0
MDL Number
MFCD09037968
PubChem SID
160995995
PubChem CID
44558146

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.060163  H Acceptors
H Donor LogD (pH = 5.5) 3.0394125 
LogD (pH = 7.4) 2.9550881  Log P 3.0406 
Molar Refractivity 41.382 cm3 Polarizability 16.796694 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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