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1423-27-4 molecular structure
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[2-(trifluoromethyl)phenyl]boronic acid

ChemBase ID: 9268
Molecular Formular: C7H6BF3O2
Molecular Mass: 189.9275496
Monoisotopic Mass: 190.04129449
SMILES and InChIs

SMILES:
c1(c(cccc1)C(F)(F)F)B(O)O
Canonical SMILES:
OB(c1ccccc1C(F)(F)F)O
InChI:
InChI=1S/C7H6BF3O2/c9-7(10,11)5-3-1-2-4-6(5)8(12)13/h1-4,12-13H
InChIKey:
JNSBEPKGFVENFS-UHFFFAOYSA-N

Cite this record

CBID:9268 http://www.chembase.cn/molecule-9268.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(trifluoromethyl)phenyl]boronic acid
IUPAC Traditional name
2-(trifluoromethyl)phenylboronic acid
Synonyms
2-Boronobenzotrifluoride
2-(Trifluoromethyl)benzeneboronic acid 98%
2-(Trifluoromethyl)phenylboronic acid
2-(Trifluoromethyl)phenylboronic acid
2-(Trifluoromethyl)phenylboronic acid
2-(Trifluoromethyl)benzeneboronic acid
(2-Trifluoromethyl)phenylboronic acid
2-TrifluoroMethylphenylboronic acid
[2-(trifluoromethyl)phenyl]boronic acid
2-(三氟甲基)苯硼酸
CAS Number
1423-27-4
128796-39-4
EC Number
000-000-0
MDL Number
MFCD00236059
Beilstein Number
2974465
PubChem SID
24868165
160972575
PubChem CID
2734387

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.394199  H Acceptors
H Donor LogD (pH = 5.5) 2.5220492 
LogD (pH = 7.4) 2.4808915  Log P 2.5226 
Molar Refractivity 36.5772 cm3 Polarizability 14.784807 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
108-110°C expand Show data source
108-110°C expand Show data source
111-114 °C(lit.) expand Show data source
113 - 114°C expand Show data source
Hydrophobicity(logP)
2.478 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold/Store under Argon 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
≥95.0% expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
CF3C6H4B(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 445193 external link
Other Notes
Contains varying amounts of anhydride
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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