{[benzyl(methyl)azaniumyl]methyl}trifluoroboranuide

• ChemBase ID: 297161
• Molecular Formular: C9H13BF3N
• Molecular Mass: 203.0124296
• Monoisotopic Mass: 203.10931448
• SMILES: [B-](C[NH+](C)Cc1ccccc1)(F)(F)F
• Canonical SMILES: F[B-](C[NH+](Cc1ccccc1)C)(F)F
• InChI: InChI=1S/C9H12BF3N/c1-14(8-10(11,12)13)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3/q-1/p+1
• InChIKey: JRTRNQRZOUGDCI-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: {[benzyl(methyl)azaniumyl]methyl}trifluoroboranuide
• IUPAC Traditional name: {[benzyl(methyl)ammonio]methyl}trifluoroboranuide
• Synonyms: [(N-Benzyl-N-methylammonium)methyl]trifluoroborate internal salt

Database IDs

• MDL Number: MFCD20134169
• PubChem SID: 180682692
• PubChem CID: 53243645

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.601746
• LogD (pH = 7.4): 2.6075258
• Log P: 2.6076
• Molar Refractivity: 58.8455 cm^3
• Polarizability: 18.79225 Å^3
• Polar Surface Area: 4.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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: 95 %