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1073339-21-5 molecular structure
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4,4,5,5-tetramethyl-2-[2-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane

ChemBase ID: 810237
Molecular Formular: C13H16BF3O2
Molecular Mass: 272.0711496
Monoisotopic Mass: 272.11954481
SMILES and InChIs

SMILES:
CC1(C)OB(OC1(C)C)c1c(cccc1)C(F)(F)F
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1ccccc1C(F)(F)F
InChI:
InChI=1S/C13H16BF3O2/c1-11(2)12(3,4)19-14(18-11)10-8-6-5-7-9(10)13(15,16)17/h5-8H,1-4H3
InChIKey:
HBQNDHPCMDZKNT-UHFFFAOYSA-N

Cite this record

CBID:810237 http://www.chembase.cn/molecule-810237.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-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
IUPAC Traditional name
4,4,5,5-tetramethyl-2-[2-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
Synonyms
2-TRIFLUOROMETHYLPHENYLBORONIC ACID, PINACOL ESTER
CAS Number
1073339-21-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O28548 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.7832  LogD (pH = 7.4) 4.7832 
Log P 4.7832  Molar Refractivity 61.6868 cm3
Polarizability 25.050123 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

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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INTERNET

INTERNET

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