potassium trifluoro[3-fluoro-4-(hydroxymethyl)phenyl]boranuide

• ChemBase ID: 298331
• Molecular Formular: C7H6BF4KO
• Molecular Mass: 232.0248528
• Monoisotopic Mass: 232.00848977
• SMILES: [B-](c1ccc(c(c1)F)CO)(F)(F)F.[K+]
• Canonical SMILES: OCc1ccc(cc1F)[B-](F)(F)F.[K+]
• InChI: InChI=1S/C7H6BF4O.K/c9-7-3-6(8(10,11)12)2-1-5(7)4-13;/h1-3,13H,4H2;/q-1;+1
• InChIKey: JUEHFFFZYDMMRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro[3-fluoro-4-(hydroxymethyl)phenyl]boranuide
• IUPAC Traditional name: potassium trifluoro[3-fluoro-4-(hydroxymethyl)phenyl]boranuide
• Synonyms: Potassium 3-fluoro-4-methoxyphenyltrifluoroborate; 3-氟-4-甲氧基苯基三氟硼酸钾

Database IDs

• CAS Number: 850623-62-0
• MDL Number: MFCD04115757
• PubChem SID: 180683862
• PubChem CID: 73995497

CALCULATED PROPERTIES

• Acid pKa: 14.655516
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4339
• LogD (pH = 7.4): 1.4339
• Log P: 1.4339
• Molar Refractivity: 37.0105 cm^3
• Polarizability: 14.286262 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 276-280°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%