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850593-10-1 molecular structure
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[2-ethoxy-5-(trifluoromethyl)phenyl]boronic acid

ChemBase ID: 32908
Molecular Formular: C9H10BF3O3
Molecular Mass: 233.9801096
Monoisotopic Mass: 234.06750924
SMILES and InChIs

SMILES:
c1(cc(ccc1OCC)C(F)(F)F)B(O)O
Canonical SMILES:
CCOc1ccc(cc1B(O)O)C(F)(F)F
InChI:
InChI=1S/C9H10BF3O3/c1-2-16-8-4-3-6(9(11,12)13)5-7(8)10(14)15/h3-5,14-15H,2H2,1H3
InChIKey:
IOCXELVDHLDNMQ-UHFFFAOYSA-N

Cite this record

CBID:32908 http://www.chembase.cn/molecule-32908.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-ethoxy-5-(trifluoromethyl)phenyl]boronic acid
IUPAC Traditional name
2-ethoxy-5-(trifluoromethyl)phenylboronic acid
Synonyms
6-Ethoxy-3-(trifluoromethyl)phenylboronic acid
2-Ethoxy-5-(trifluoromethyl)benzeneboronic acid 98%
2-ETHOXY-5-TRIFLUOROMETHYLPHENYLBORONIC ACID
2-Ethoxy-5-(trifluoromethyl)benzeneboronic acid
2-乙氧基-5-(三氟甲基)苯硼酸
CAS Number
850593-10-1
MDL Number
MFCD06801695
PubChem SID
160996215
PubChem CID
23005337

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.321475  H Acceptors
H Donor LogD (pH = 5.5) 2.611749 
LogD (pH = 7.4) 2.5634983  Log P 2.6124 
Molar Refractivity 47.789 cm3 Polarizability 19.139666 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
100-104°C expand Show data source
100-104°C 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
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
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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