benzyltriethylazanium; tetrafluoroboranuide

• ChemBase ID: 93385
• Molecular Formular: C13H22BF4N
• Molecular Mass: 279.1250928
• Monoisotopic Mass: 279.17814299
• SMILES: [B-](F)(F)(F)F.[N+](CC)(CC)(CC)Cc1ccccc1
• Canonical SMILES: F[B-](F)(F)F.CC[N+](Cc1ccccc1)(CC)CC
• InChI: InChI=1S/C13H22N.BF4/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;2-1(3,4)5/h7-11H,4-6,12H2,1-3H3;/q+1;-1
• InChIKey: KJWXXJMAQURGGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyltriethylazanium; tetrafluoroboranuide
• IUPAC Traditional name: benzyltriethylazanium tetrafluoroborate
• Synonyms: Benzyltriethylammonium tetrafluoroborate; Benzyltriethylammonium tetrafluoroborate; 三乙基苄基四氟硼酸铵

Database IDs

• CAS Number: 77794-93-5
• EC Number: 278-768-3
• MDL Number: MFCD00011823
• Beilstein Number: 5198002
• PubChem SID: 162080070
• PubChem CID: 2724237

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.1772702
• LogD (pH = 7.4): -1.1772702
• Log P: -1.1772702
• Molar Refractivity: 74.7601 cm^3
• Polarizability: 24.744455 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-115°C; 113-115°C

Safety Information

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

Product Information

• Purity: 98+%