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871126-28-2 molecular structure
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[2,3,5,6-tetrafluoro-4-(propan-2-yloxy)phenyl]boronic acid

ChemBase ID: 94522
Molecular Formular: C9H9BF4O3
Molecular Mass: 251.9705728
Monoisotopic Mass: 252.05808743
SMILES and InChIs

SMILES:
B(c1c(c(c(c(c1F)F)OC(C)C)F)F)(O)O
Canonical SMILES:
CC(Oc1c(F)c(F)c(c(c1F)F)B(O)O)C
InChI:
InChI=1S/C9H9BF4O3/c1-3(2)17-9-7(13)5(11)4(10(15)16)6(12)8(9)14/h3,15-16H,1-2H3
InChIKey:
YOXGBYWSEKQTAW-UHFFFAOYSA-N

Cite this record

CBID:94522 http://www.chembase.cn/molecule-94522.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2,3,5,6-tetrafluoro-4-(propan-2-yloxy)phenyl]boronic acid
IUPAC Traditional name
2,3,5,6-tetrafluoro-4-isopropoxyphenylboronic acid
Synonyms
4-Isopropoxy-2,3,5,6-tetrafluorophenylboronic acid
4-Isopropoxy-2,3,5,6-tetrafluorobenzeneboronic acid
4-异丙氧基-2,3,5,6-四氟苯基硼酸
CAS Number
871126-28-2
MDL Number
MFCD07784383
PubChem SID
162081176
24884274
PubChem CID
16218040

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16218040 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.542573  H Acceptors
H Donor LogD (pH = 5.5) 2.6968014 
LogD (pH = 7.4) 2.4654388  Log P 2.7007 
Molar Refractivity 47.0997 cm3 Polarizability 18.95252 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
138-142 °C expand Show data source
138-142°C expand Show data source
Storage Warning
Corrosive expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Empirical Formula (Hill Notation)
C9H9BF4O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 657263 external link
Other Notes
May contain varying amounts of anhydride
Packaging
2, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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