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179113-90-7 molecular structure
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[3-(trifluoromethoxy)phenyl]boronic acid

ChemBase ID: 10372
Molecular Formular: C7H6BF3O3
Molecular Mass: 205.9269496
Monoisotopic Mass: 206.03620911
SMILES and InChIs

SMILES:
c1cc(cc(c1)B(O)O)OC(F)(F)F
Canonical SMILES:
OB(c1cccc(c1)OC(F)(F)F)O
InChI:
InChI=1S/C7H6BF3O3/c9-7(10,11)14-6-3-1-2-5(4-6)8(12)13/h1-4,12-13H
InChIKey:
UWDFWVLAHRQSKK-UHFFFAOYSA-N

Cite this record

CBID:10372 http://www.chembase.cn/molecule-10372.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(trifluoromethoxy)phenyl]boronic acid
IUPAC Traditional name
3-(trifluoromethoxy)phenylboronic acid
Synonyms
3-Trifluoromethoxybenzeneboronic acid
3-(Trifluoromethoxy)phenylboronic acid
3-(Trifluoromethoxy)benzeneboronic acid
3-(Trifluoromethoxy)phenylboronic acid
3-(Trifluoromethoxy)benzeneboronic acid
3-(Trifluoromethoxy)phenylboronic acid
3-(三氟甲氧基)苯硼酸
CAS Number
179113-90-7
EC Number
000-000-0
MDL Number
MFCD01320697
Beilstein Number
7531456
PubChem SID
160973679
24873478
PubChem CID
2734385

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.627324  H Acceptors
H Donor LogD (pH = 5.5) 3.3219779 
LogD (pH = 7.4) 3.2974346  Log P 3.3223 
Molar Refractivity 33.6738 cm3 Polarizability 15.58238 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
84-89 °C(lit.) expand Show data source
ca 80°C expand Show data source
ca 80°C expand Show data source
Storage Warning
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
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
CF3OC6H4B(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 510122 external link
Other Notes
Contains varying amounts of anhydride
Packaging
5 g in glass bottle
Application
Precursor commonly used in the synthesis of biologically active compounds including:
• Multisubstituted purines for use as P2X7 antagonists in the treatment of pain1
• Heteroaryl substituted tetrahydropyrroloijquinolinone derivatives as aldosterone synthase inhibitors2
• Fluorohydroquinolineethanol as a CETP inhibitor3
• Biaryl amides with muscarinic acetylcholine receptor subtype M1 agonist activity4
• C2-aryl pyrrolobenzodiasepine antitumor agents5
• Piperazine-bisamide for obesity treatments6

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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