potassium [4-(benzyloxy)-2-methylphenyl]trifluoroboranuide

• ChemBase ID: 94382
• Molecular Formular: C14H13BF3KO
• Molecular Mass: 304.1569296
• Monoisotopic Mass: 304.06486178
• SMILES: [K+].[B-](c1c(cc(cc1)OCc1ccccc1)C)(F)(F)F
• Canonical SMILES: Cc1cc(OCc2ccccc2)ccc1[B-](F)(F)F.[K+]
• InChI: InChI=1S/C14H13BF3O.K/c1-11-9-13(7-8-14(11)15(16,17)18)19-10-12-5-3-2-4-6-12;/h2-9H,10H2,1H3;/q-1;+1
• InChIKey: DTQQBUOEJZXEBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium [4-(benzyloxy)-2-methylphenyl]trifluoroboranuide
• IUPAC Traditional name: potassium ion [4-(benzyloxy)-2-methylphenyl]trifluoroboranuide; potassium [4-(benzyloxy)-2-methylphenyl]trifluoroboranuide
• Synonyms: Potassium (4-benzyloxy-2-methylphenyl)trifluoroborate 98%; Potassium 4-benzyloxy-2-methylphenyltrifluoroborate; 4-苄氧基-2-甲基苯基三氟硼酸钾

Database IDs

• CAS Number: 850623-43-7
• MDL Number: MFCD04115740
• PubChem SID: 162081036
• PubChem CID: 44717225

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1208
• LogD (pH = 7.4): 4.1208
• Log P: 4.1208
• Molar Refractivity: 66.0952 cm^3
• Polarizability: 25.632866 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-200°C; 196-200°C

Safety Information

• Storage Warning: Irritant
• 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: 98%