potassium 2,3-dihydro-1-benzofuran-5-yltrifluoroboranuide

• ChemBase ID: 246201
• Molecular Formular: C8H7BF3KO
• Molecular Mass: 226.0450896
• Monoisotopic Mass: 226.01791158
• SMILES: [B-](c1cc2c(OCC2)cc1)(F)(F)F.[K+]
• Canonical SMILES: F[B-](c1ccc2c(c1)CCO2)(F)F.[K+]
• InChI: InChI=1S/C8H7BF3O.K/c10-9(11,12)7-1-2-8-6(5-7)3-4-13-8;/h1-2,5H,3-4H2;/q-1;+1
• InChIKey: BZUZHKKIBWWHFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2,3-dihydro-1-benzofuran-5-yltrifluoroboranuide
• IUPAC Traditional name: potassium 2,3-dihydro-1-benzofuran-5-yltrifluoroboranuide
• Synonyms: potassium 2,3-dihydro-1-benzofuran-5-yltrifluoroboranuide

Database IDs

• MDL Number: MFCD09993257
• PubChem SID: 164302111
• PubChem CID: 63677210

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8587
• LogD (pH = 7.4): 1.8587
• Log P: 1.8587
• Molar Refractivity: 39.751 cm^3
• Polarizability: 15.490521 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261 - 263°C
• Hydrophobicity(logP): 1.049

Product Information

• Purity: 95%