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612833-41-7 molecular structure
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[2-(benzyloxy)-5-(trifluoromethyl)phenyl]boronic acid

ChemBase ID: 32907
Molecular Formular: C14H12BF3O3
Molecular Mass: 296.0494896
Monoisotopic Mass: 296.0831593
SMILES and InChIs

SMILES:
c1(cc(ccc1OCc1ccccc1)C(F)(F)F)B(O)O
Canonical SMILES:
OB(c1cc(ccc1OCc1ccccc1)C(F)(F)F)O
InChI:
InChI=1S/C14H12BF3O3/c16-14(17,18)11-6-7-13(12(8-11)15(19)20)21-9-10-4-2-1-3-5-10/h1-8,19-20H,9H2
InChIKey:
NWZHBEJEZSNEIF-UHFFFAOYSA-N

Cite this record

CBID:32907 http://www.chembase.cn/molecule-32907.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(benzyloxy)-5-(trifluoromethyl)phenyl]boronic acid
IUPAC Traditional name
2-(benzyloxy)-5-(trifluoromethyl)phenylboronic acid
Synonyms
2-Benzyloxy-5-(trifluoromethyl)phenylboronic acid
2-Benzyloxy-5-(trifluoromethyl)benzeneboronic acid
2-BENZYLOXY-5-TRIFLUOROMETHYLPHENYLBORONIC ACID
6-Benzyloxy-3-(trifluoromethyl)phenylboronic acid
2-苄氧基-5-(三氟甲基)苯硼酸
CAS Number
612833-41-7
MDL Number
MFCD06409944
MFCD06801696
PubChem SID
160996214
PubChem CID
23005339

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23005339 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.316762  H Acceptors
H Donor LogD (pH = 5.5) 4.0458417 
LogD (pH = 7.4) 3.9970937  Log P 4.0465 
Molar Refractivity 67.653 cm3 Polarizability 26.71277 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
122-126°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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 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
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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