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406482-20-0 molecular structure
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(2,6-difluoro-4-methoxyphenyl)boronic acid

ChemBase ID: 69318
Molecular Formular: C7H7BF2O3
Molecular Mass: 187.9364864
Monoisotopic Mass: 188.04563092
SMILES and InChIs

SMILES:
c1(c(cc(cc1F)OC)F)B(O)O
Canonical SMILES:
COc1cc(F)c(c(c1)F)B(O)O
InChI:
InChI=1S/C7H7BF2O3/c1-13-4-2-5(9)7(8(11)12)6(10)3-4/h2-3,11-12H,1H3
InChIKey:
WVSZSFADEBGONQ-UHFFFAOYSA-N

Cite this record

CBID:69318 http://www.chembase.cn/molecule-69318.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,6-difluoro-4-methoxyphenyl)boronic acid
IUPAC Traditional name
2,6-difluoro-4-methoxyphenylboronic acid
Synonyms
2,6-Difluoro-4-methoxyphenylboronic acid
2,6-Difluoro-4-methoxybenzeneboronic acid
2,6-Difluoro-4-methoxyphenylboronic acid
2,6-二氟-4-甲氧基苯硼酸
CAS Number
406482-20-0
MDL Number
MFCD05664299
PubChem SID
24881327
162035045
PubChem CID
16217424

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.80355  H Acceptors
H Donor LogD (pH = 5.5) 1.6639581 
LogD (pH = 7.4) 1.522039  Log P 1.6661 
Molar Refractivity 37.4995 cm3 Polarizability 15.604558 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
125-130 °C(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥95% expand Show data source
95+% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C7H7BF2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 593060 external link
Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle
Application
Reactant involved in Suzuki and Stille coupling reactions for synthesis of antithrombotic drugs1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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