potassium (2-bromopyridin-3-yl)trifluoroboranuide

• ChemBase ID: 143528
• Molecular Formular: C5H3BBrF3KN
• Molecular Mass: 263.8925296
• Monoisotopic Mass: 262.91310784
• SMILES: [B-](c1cccnc1Br)(F)(F)F.[K+]
• Canonical SMILES: Brc1ncccc1[B-](F)(F)F.[K+]
• InChI: InChI=1S/C5H3BBrF3N.K/c7-5-4(6(8,9)10)2-1-3-11-5;/h1-3H;/q-1;+1
• InChIKey: HEDPVDPUNQXJGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (2-bromopyridin-3-yl)trifluoroboranuide
• IUPAC Traditional name: potassium (2-bromopyridin-3-yl)trifluoroboranuide
• Synonyms: Potassium 2-bromopyridin-3-yl-trifluoroborate; Potassium(2-bromopyridin-3-yl)trifluoroborate; Potassium-2-bromo-3-pyridyltrifluoroborate; Potassium 2-bromopyridine-3-trifluoroborate

Database IDs

• MDL Number: MFCD18252682
• PubChem SID: 162237747
• PubChem CID: 71310974

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0070536
• LogD (pH = 7.4): 2.0070994
• Log P: 2.0071
• Molar Refractivity: 36.2863 cm^3
• Polarizability: 14.335637 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250-255 °C

Safety Information

• German water hazard class: nwg

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H3BBrF3KN

DETAILS

Sigma Aldrich - 728799

Packaging
1 g in glass bottle
250 mg in glass bottle
Application
Organotrifluoroborates as versatile and stable boronic acid surrogates