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1073354-87-6 molecular structure
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2-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

ChemBase ID: 140606
Molecular Formular: C16H17BF6O2
Molecular Mass: 366.1063992
Monoisotopic Mass: 366.1225795
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)/C=C/c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Canonical SMILES:
FC(c1cc(/C=C/B2OC(C(O2)(C)C)(C)C)cc(c1)C(F)(F)F)(F)F
InChI:
InChI=1S/C16H17BF6O2/c1-13(2)14(3,4)25-17(24-13)6-5-10-7-11(15(18,19)20)9-12(8-10)16(21,22)23/h5-9H,1-4H3
InChIKey:
FNYGUDITBZMNGD-UHFFFAOYSA-N

Cite this record

CBID:140606 http://www.chembase.cn/molecule-140606.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2-{2-[3,5-bis(trifluoromethyl)phenyl]ethenyl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC Traditional name
2-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2-{2-[3,5-bis(trifluoromethyl)phenyl]ethenyl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Synonyms
(E)-2-(3,5-Bis(trifluoromethyl)styryl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
E-2-[3,5-Bis(trifluoromethyl)phenyl]vinylboronic acid pinacol ester
trans-2-[3,5-Bis(trifluoromethyl)phenyl]vinylboronic acid pinacol ester
E-2-[3,5-双(三氟甲基)苯基]乙烯基硼酸频哪醇酯
反式-2-[3,5-双(三氟甲基)苯基]乙烯基硼酸频哪醇酯
CAS Number
1073354-87-6
MDL Number
MFCD09038439
PubChem SID
24884858
162234848
PubChem CID
16218190

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16218190 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.4014  LogD (pH = 7.4) 6.4014 
Log P 6.4014  Molar Refractivity 77.437 cm3
Polarizability 29.881899 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
36-40 °C expand Show data source
Flash Point
110 °C expand Show data source
230 °F expand Show data source
MSDS Link
Download expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C16H17BF6O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 676616 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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