potassium 2,3-dihydro-1,4-benzodioxin-6-yltrifluoroboranuide

• ChemBase ID: 144554
• Molecular Formular: C8H7BF3KO2
• Molecular Mass: 242.0444896
• Monoisotopic Mass: 242.0128262
• SMILES: [B-](c1ccc2c(c1)OCCO2)(F)(F)F.[K+]
• Canonical SMILES: F[B-](c1ccc2c(c1)OCCO2)(F)F.[K+]
• InChI: InChI=1S/C8H7BF3O2.K/c10-9(11,12)6-1-2-7-8(5-6)14-4-3-13-7;/h1-2,5H,3-4H2;/q-1;+1
• InChIKey: FDUUAYPJFVFISM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2,3-dihydro-1,4-benzodioxin-6-yltrifluoroboranuide
• IUPAC Traditional name: potassium 2,3-dihydro-1,4-benzodioxin-6-yltrifluoroboranuide
• Synonyms: Potassium 1,4-benzodioxane-6-trifluoroborate

Database IDs

• MDL Number: MFCD09993574
• PubChem SID: 162238766
• PubChem CID: 63676789

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4465
• LogD (pH = 7.4): 1.4465
• Log P: 1.4465
• Molar Refractivity: 40.9356 cm^3
• Polarizability: 16.329666 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 295-301 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H7BF3KO2