potassium trifluoro[3-(hydroxymethyl)phenyl]boranuide

• ChemBase ID: 298376
• Molecular Formular: C7H7BF3KO
• Molecular Mass: 214.0343896
• Monoisotopic Mass: 214.01791158
• SMILES: [B-](c1cccc(c1)CO)(F)(F)F.[K+]
• Canonical SMILES: OCc1cccc(c1)[B-](F)(F)F.[K+]
• InChI: InChI=1S/C7H7BF3O.K/c9-8(10,11)7-3-1-2-6(4-7)5-12;/h1-4,12H,5H2;/q-1;+1
• InChIKey: PGZQFOMWFWDIFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro[3-(hydroxymethyl)phenyl]boranuide
• IUPAC Traditional name: potassium trifluoro[3-(hydroxymethyl)phenyl]boranuide
• Synonyms: Potassium 3-methoxyphenyltrifluoroborate; 3-甲氧基苯基三氟硼酸钾

Database IDs

• CAS Number: 438553-44-7
• MDL Number: MFCD04039954
• PubChem SID: 180683907
• PubChem CID: 53487095

CALCULATED PROPERTIES

• Acid pKa: 15.074406
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2944
• LogD (pH = 7.4): 1.2944
• Log P: 1.2944
• Molar Refractivity: 36.7941 cm^3
• Polarizability: 14.394848 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-168°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 98%