potassium trifluoro(2-methoxypyrimidin-5-yl)boranuide

• ChemBase ID: 143564
• Molecular Formular: C5H5BF3KN2O
• Molecular Mass: 216.0105096
• Monoisotopic Mass: 216.00840953
• SMILES: [B-](c1cnc(nc1)OC)(F)(F)F.[K+]
• Canonical SMILES: COc1ncc(cn1)[B-](F)(F)F.[K+]
• InChI: InChI=1S/C5H5BF3N2O.K/c1-12-5-10-2-4(3-11-5)6(7,8)9;/h2-3H,1H3;/q-1;+1
• InChIKey: ACPITJHSWGPRRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(2-methoxypyrimidin-5-yl)boranuide
• IUPAC Traditional name: potassium trifluoro(2-methoxypyrimidin-5-yl)boranuide
• Synonyms: Potassium 2-methoxypyrimidine-5-trifluoroborate; Potassium 2-methoxypyrimidin-5-yl-5-trifluoroborate

Database IDs

• CAS Number: 1111732-99-0
• MDL Number: MFCD09993118
• PubChem SID: 162237782
• PubChem CID: 25213120

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.42405474
• LogD (pH = 7.4): 0.42409942
• Log P: 0.4241
• Molar Refractivity: 33.0517 cm^3
• Polarizability: 12.915601 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239-254 °C; 258-263 °C

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 1; 3
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26; 26-36/37/39-45
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305 + P351 + P338

Product Information

• Purity: 90%; 97%
• Empirical Formula (Hill Notation): C5H5BF3KN2O

DETAILS

Sigma Aldrich - 728810

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 739588

Packaging
1, 5 g in glass bottle