trifluoro[(4-methylpiperazin-1-ium-1-yl)methyl]boranuide

• ChemBase ID: 135875
• Molecular Formular: C6H14BF3N2
• Molecular Mass: 181.9949696
• Monoisotopic Mass: 182.12021352
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 1268340-98-2
• MDL Number: MFCD18071161
• PubChem SID: 162230146
• PubChem CID: 53243646

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0650041
• LogD (pH = 7.4): 0.42306423
• Log P: 0.6323
• Molar Refractivity: 50.283 cm^3
• Polarizability: 15.657573 Å^3
• Polar Surface Area: 7.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-70 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Empirical Formula (Hill Notation): C6H14BF3N2

DETAILS

Sigma Aldrich - 710083

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