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832114-04-2 molecular structure
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4,4,5,5-tetramethyl-2-[2-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane

ChemBase ID: 811306
Molecular Formular: C13H16BF3O3
Molecular Mass: 288.0705496
Monoisotopic Mass: 288.11445943
SMILES and InChIs

SMILES:
O1B(OC(C1(C)C)(C)C)c1c(cccc1)OC(F)(F)F
Canonical SMILES:
FC(Oc1ccccc1B1OC(C(O1)(C)C)(C)C)(F)F
InChI:
InChI=1S/C13H16BF3O3/c1-11(2)12(3,4)20-14(19-11)9-7-5-6-8-10(9)18-13(15,16)17/h5-8H,1-4H3
InChIKey:
MJVAGGBGGPTBIJ-UHFFFAOYSA-N

Cite this record

CBID:811306 http://www.chembase.cn/molecule-811306.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,4,5,5-tetramethyl-2-[2-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
IUPAC Traditional name
4,4,5,5-tetramethyl-2-[2-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
Synonyms
4,4,5,5-TETRAMETHYL-2-(2-TRIFLUOROMETHOXYPHENYL)-1,3,2-DIOXABOROLANE
CAS Number
832114-04-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O30501 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O30501 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.5829  LogD (pH = 7.4) 5.5829 
Log P 5.5829  Molar Refractivity 58.7834 cm3
Polarizability 25.81387 Å3 Polar Surface Area 27.69 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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