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871126-20-4 molecular structure
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(2,3,5,6-tetrafluoro-4-methoxyphenyl)boronic acid

ChemBase ID: 142489
Molecular Formular: C7H5BF4O3
Molecular Mass: 223.9174128
Monoisotopic Mass: 224.0267873
SMILES and InChIs

SMILES:
B(c1c(c(c(c(c1F)F)OC)F)F)(O)O
Canonical SMILES:
COc1c(F)c(F)c(c(c1F)F)B(O)O
InChI:
InChI=1S/C7H5BF4O3/c1-15-7-5(11)3(9)2(8(13)14)4(10)6(7)12/h13-14H,1H3
InChIKey:
AVCUUTFGJGZDMS-UHFFFAOYSA-N

Cite this record

CBID:142489 http://www.chembase.cn/molecule-142489.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,3,5,6-tetrafluoro-4-methoxyphenyl)boronic acid
IUPAC Traditional name
2,3,5,6-tetrafluoro-4-methoxyphenylboronic acid
Synonyms
4-Methoxy-2,3,5,6-tetrafluorophenylboronic acid
(2,3,5,6-Tetrafluoro-4-methoxyphenyl)boronic Acid
B-(2,3,5,6-Tetrafluoro-4-methoxyphenyl)boronic Acid
4-Methoxy-2,3,5,6-tetrafluorophenylboronic Acid
4-甲氧基-2,3,5,6-四氟苯基硼酸
CAS Number
871126-20-4
MDL Number
MFCD07784386
PubChem SID
162236718
24884277
PubChem CID
16218043

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16218043 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.546278  H Acceptors
H Donor LogD (pH = 5.5) 1.9412344 
LogD (pH = 7.4) 1.7113922  Log P 1.9451 
Molar Refractivity 37.9323 cm3 Polarizability 15.426183 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
144-149 °C expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
≥95% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C7H5BF4O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 657301 external link
Packaging
2, 10 g in glass bottle
Toronto Research Chemicals - M268650 external link
A phenylboronic acid derivative.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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