potassium trifluoro(2-methoxyphenyl)boranuide

• ChemBase ID: 93980
• Molecular Formular: C7H7BF3KO
• Molecular Mass: 214.0343896
• Monoisotopic Mass: 214.01791158
• SMILES: [B-](c1ccccc1OC)(F)(F)F.[K+]
• Canonical SMILES: COc1ccccc1[B-](F)(F)F.[K+]
• InChI: InChI=1S/C7H7BF3O.K/c1-12-7-5-3-2-4-6(7)8(9,10)11;/h2-5H,1H3;/q-1;+1
• InChIKey: IXJPOOXJHKETAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(2-methoxyphenyl)boranuide
• IUPAC Traditional name: potassium trifluoro(2-methoxyphenyl)boranuide; potassium ion trifluoro(2-methoxyphenyl)boranuide
• Synonyms: Potassium 2-methoxyphenyltrifluoroborate; Potassium (2-methoxyphenyl)trifluoroborate; (2-甲氧基苯基)三氟硼酸钾; 2-甲氧基苯基三氟硼酸钾

Database IDs

• CAS Number: 236388-46-8
• MDL Number: MFCD04115756
• PubChem SID: 162080635; 24884074
• PubChem CID: 23684966

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.877
• LogD (pH = 7.4): 1.877
• Log P: 1.877
• Molar Refractivity: 36.4414 cm^3
• Polarizability: 14.452234 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >230 °C; 282-286°C; 282-286°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37-60
• 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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 96%
• Linear Formula: CH3OC6H4BF3K

DETAILS

Sigma Aldrich - 654930

Packaging
1, 5 g in poly bottle
Protocols & Applications
Suzuki Cross-Coupling using Organotrifluoroborates as Potent Boronic Acid Surrogates