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1073355-21-1 molecular structure
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2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile

ChemBase ID: 97295
Molecular Formular: C14H15BF3NO2
Molecular Mass: 297.0806096
Monoisotopic Mass: 297.11479379
SMILES and InChIs

SMILES:
B1(c2c(cc(cc2)C(F)(F)F)C#N)OC(C)(C)C(O1)(C)C
Canonical SMILES:
N#Cc1cc(ccc1B1OC(C(O1)(C)C)(C)C)C(F)(F)F
InChI:
InChI=1S/C14H15BF3NO2/c1-12(2)13(3,4)21-15(20-12)11-6-5-10(14(16,17)18)7-9(11)8-19/h5-7H,1-4H3
InChIKey:
OINNEFWMBQNRSL-UHFFFAOYSA-N

Cite this record

CBID:97295 http://www.chembase.cn/molecule-97295.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile
IUPAC Traditional name
2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile
Synonyms
2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile
3-Cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotrifluoride
2-Cyano-4-(trifluoromethyl)benzeneboronic acid, pinacol ester
2-CYANO-4-(TRIFLUOROMETHYL)PHENYLBORONIC ACID PINACOL ESTER
CAS Number
1073355-21-1
MDL Number
MFCD09878539
PubChem SID
162083906
PubChem CID
45933641

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45933641 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.5982  LogD (pH = 7.4) 4.5982 
Log P 4.5982  Molar Refractivity 67.4084 cm3
Polarizability 26.916779 Å3 Polar Surface Area 42.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Store under Argon 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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