trifluoro(thiomorpholin-4-ium-4-ylmethyl)boranuide

• ChemBase ID: 143468
• Molecular Formular: C5H11BF3NS
• Molecular Mass: 185.0187496
• Monoisotopic Mass: 185.06573542
• SMILES: [B-](C[NH+]1CCSCC1)(F)(F)F
• Canonical SMILES: F[B-](C[NH+]1CCSCC1)(F)F
• InChI: InChI=1S/C5H10BF3NS/c7-6(8,9)5-10-1-3-11-4-2-10/h1-5H2/q-1/p+1
• InChIKey: VUNVVPNMYVRSKZ-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: trifluoro(thiomorpholin-4-ium-4-ylmethyl)boranuide
• IUPAC Traditional name: trifluoro(thiomorpholin-4-ium-4-ylmethyl)boranuide
• Synonyms: (Thiomorpholinium-4-ylmethyl)trifluoroborate

Database IDs

• CAS Number: 1268340-95-9
• MDL Number: MFCD18427908
• PubChem SID: 162237687
• PubChem CID: 53243772

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.06953
• LogD (pH = 7.4): 1.0716726
• Log P: 1.0717
• Molar Refractivity: 49.593 cm^3
• Polarizability: 15.38968 Å^3
• Polar Surface Area: 4.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-156 °C

Safety Information

• German water hazard class: 3

Product Information

• Description: internal salt
• Empirical Formula (Hill Notation): C5H11BF3NS

DETAILS

Sigma Aldrich - 710075

Packaging
1, 5 g in glass bottle
Application
Organotrifluoroborate involved in Suzuki-Miyaura cross-coupling reactions1 and cross coupling with mesylated phenol derivatives2Organotrifluoroborates as versatile and stable boronic acid surrogates