potassium trifluoro(phenoxymethyl)boranuide

• ChemBase ID: 143597
• Molecular Formular: C7H7BF3KO
• Molecular Mass: 214.0343896
• Monoisotopic Mass: 214.01791158
• SMILES: [B-](COc1ccccc1)(F)(F)F.[K+]
• Canonical SMILES: F[B-](COc1ccccc1)(F)F.[K+]
• InChI: InChI=1S/C7H7BF3O.K/c9-8(10,11)6-12-7-4-2-1-3-5-7;/h1-5H,6H2;/q-1;+1
• InChIKey: OVYSNXCRBZPJIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(phenoxymethyl)boranuide
• IUPAC Traditional name: potassium trifluoro(phenoxymethyl)boranuide
• Synonyms: Potassium phenoxymethyltrifluoroborate; 苯氧基甲基三氟硼酸钾

Database IDs

• CAS Number: 1027642-30-3
• MDL Number: MFCD10566516
• PubChem SID: 162237815
• PubChem CID: 45479874

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.468
• LogD (pH = 7.4): 2.468
• Log P: 2.468
• Molar Refractivity: 35.7491 cm^3
• Polarizability: 14.449041 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%
• Contains: 20% KBr
• Empirical Formula (Hill Notation): C7H7BF3KO

DETAILS

Sigma Aldrich - 710881

Packaging
250 mg in glass bottle
Application
Organotrifluoroborates as versatile and stable boronic acid surrogates.