potassium trifluoro(3-methylphenyl)boranuide

• ChemBase ID: 94000
• Molecular Formular: C7H7BF3K
• Molecular Mass: 198.0349896
• Monoisotopic Mass: 198.02299696
• SMILES: [B-](c1cc(ccc1)C)(F)(F)F.[K+]
• Canonical SMILES: Cc1cccc(c1)[B-](F)(F)F.[K+]
• InChI: InChI=1S/C7H7BF3.K/c1-6-3-2-4-7(5-6)8(9,10)11;/h2-5H,1H3;/q-1;+1
• InChIKey: FRGRQMARQLLUEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(3-methylphenyl)boranuide
• IUPAC Traditional name: potassium trifluoro(3-methylphenyl)boranuide; potassium ion trifluoro(3-methylphenyl)boranuide
• Synonyms: Potassium 3-methylphenyltrifluoroborate; Potassium m-tolyltrifluoroborate; Potassium 3-methylphenyltrifluoroborate; Potassium (3-methylpheny)trifluoroborate; 3-甲基苯基三氟硼酸钾

Database IDs

• CAS Number: 850623-42-6
• MDL Number: MFCD04115739
• PubChem SID: 162080655
• PubChem CID: 23716870

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.5969
• LogD (pH = 7.4): 2.5969
• Log P: 2.5969
• Molar Refractivity: 35.0194 cm^3
• Polarizability: 13.620149 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226-230°C; 226-230°C; 243-248 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 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: 96%; 97%
• Empirical Formula (Hill Notation): C7H7BF3K

DETAILS

Sigma Aldrich - 738468

Packaging
1, 5 g in glass bottle