{[cyclohexyl(methyl)azaniumyl]methyl}trifluoroboranuide

• ChemBase ID: 143028
• Molecular Formular: C8H17BF3N
• Molecular Mass: 195.0334896
• Monoisotopic Mass: 195.14061461
• SMILES: [B-](C[NH+](C)C1CCCCC1)(F)(F)F
• Canonical SMILES: F[B-](C[NH+](C1CCCCC1)C)(F)F
• InChI: InChI=1S/C8H16BF3N/c1-13(7-9(10,11)12)8-5-3-2-4-6-8/h8H,2-7H2,1H3/q-1/p+1
• InChIKey: DIFVDKFONFIGBC-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: {[cyclohexyl(methyl)azaniumyl]methyl}trifluoroboranuide
• IUPAC Traditional name: {[cyclohexyl(methyl)ammonio]methyl}trifluoroboranuide
• Synonyms: [(N-Cyclohexyl-N-methylammonium)methyl]trifluoroborate internal salt; {[Cyclohexyl(methyl)ammonio]methyl}trifluoroborate; (N-环己基-N-甲基铵)甲基三氟硼酸内盐t

Database IDs

• MDL Number: MFCD18253023
• PubChem SID: 162237252
• PubChem CID: 53243647

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.3318262
• LogD (pH = 7.4): 2.4149306
• Log P: 2.4161
• Molar Refractivity: 55.2471 cm^3
• Polarizability: 17.745935 Å^3
• Polar Surface Area: 4.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221-226 °C

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H332-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H17BF3N

DETAILS

Sigma Aldrich - 710911

Packaging
1 g in glass bottle
250 mg in glass bottle