potassium trifluoro[4-(hydroxymethyl)-2-methylphenyl]boranuide

• ChemBase ID: 298287
• Molecular Formular: C8H9BF3KO
• Molecular Mass: 228.0609696
• Monoisotopic Mass: 228.03356165
• SMILES: [B-](c1ccc(cc1C)CO)(F)(F)F.[K+]
• Canonical SMILES: OCc1ccc(c(c1)C)[B-](F)(F)F.[K+]
• InChI: InChI=1S/C8H9BF3O.K/c1-6-4-7(5-13)2-3-8(6)9(10,11)12;/h2-4,13H,5H2,1H3;/q-1;+1
• InChIKey: KQTCDJOKIMOBKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro[4-(hydroxymethyl)-2-methylphenyl]boranuide
• IUPAC Traditional name: potassium trifluoro[4-(hydroxymethyl)-2-methylphenyl]boranuide
• Synonyms: Potassium 4-methoxy-2-methylphenyltrifluoroborate; 4-甲氧基-2-甲基苯基三氟硼酸钾

Database IDs

• CAS Number: 850623-69-7
• MDL Number: MFCD04115764
• PubChem SID: 180683818
• PubChem CID: 73995457

CALCULATED PROPERTIES

• Acid pKa: 15.144057
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7616
• LogD (pH = 7.4): 1.7616
• Log P: 1.7616
• Molar Refractivity: 41.8353 cm^3
• Polarizability: 16.127218 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-120°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%