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1268340-98-2 molecular structure
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trifluoro[(4-methylpiperazin-1-ium-1-yl)methyl]boranuide

ChemBase ID: 135875
Molecular Formular: C6H14BF3N2
Molecular Mass: 181.9949696
Monoisotopic Mass: 182.12021352
SMILES and InChIs

SMILES:
[B-](C[NH+]1CCN(CC1)C)(F)(F)F
Canonical SMILES:
F[B-](C[NH+]1CCN(CC1)C)(F)F
InChI:
InChI=1S/C6H13BF3N2/c1-11-2-4-12(5-3-11)6-7(8,9)10/h2-6H2,1H3/q-1/p+1
InChIKey:
NWDSODBACSCRNQ-UHFFFAOYSA-O

Cite this record

CBID:135875 http://www.chembase.cn/molecule-135875.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trifluoro[(4-methylpiperazin-1-ium-1-yl)methyl]boranuide
IUPAC Traditional name
trifluoro[(4-methylpiperazin-1-ium-1-yl)methyl]boranuide
Synonyms
[(4-methylpiperazin-1-ium-1-yl)methyl]trifluoroborate
(4-甲基-1-哌嗪基)甲基三氟硼酸钾
CAS Number
1268340-98-2
MDL Number
MFCD18071161
PubChem SID
162230146
PubChem CID
53243646

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
710083 external link Add to cart Please log in.
Data Source Data ID
PubChem 53243646 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0650041  LogD (pH = 7.4) 0.42306423 
Log P 0.6323  Molar Refractivity 50.283 cm3
Polarizability 15.657573 Å3 Polar Surface Area 7.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
64-70 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Empirical Formula (Hill Notation)
C6H14BF3N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 710083 external link
Application
Organotrifluoroborate involved in Suzuki-Miyaura cross-coupling reactions1 and cross coupling with mesylated phenol derivatives2Organotrifluoroborates as versatile and stable boronic acid surrogates.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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