[(cyclohexylazaniumyl)methyl]trifluoroboranuide

• ChemBase ID: 297205
• Molecular Formular: C7H15BF3N
• Molecular Mass: 181.0069096
• Monoisotopic Mass: 181.12496455
• SMILES: [B-](C[NH2+]C1CCCCC1)(F)(F)F
• Canonical SMILES: F[B-](C[NH2+]C1CCCCC1)(F)F
• InChI: InChI=1S/C7H14BF3N/c9-8(10,11)6-12-7-4-2-1-3-5-7/h7,12H,1-6H2/q-1/p+1
• InChIKey: LSTUKGQEJAXOMF-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: [(cyclohexylazaniumyl)methyl]trifluoroboranuide
• IUPAC Traditional name: [(cyclohexylammonio)methyl]trifluoroboranuide
• Synonyms: [(Cyclohexylammonium)methyl]trifluoroborate internal salt; (环己基铵)甲基三氟硼酸内盐

Database IDs

• MDL Number: MFCD20134171
• PubChem SID: 180682736
• PubChem CID: 60201621

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.4987227
• LogD (pH = 7.4): 2.0407178
• Log P: 2.0547
• Molar Refractivity: 50.3504 cm^3
• Polarizability: 15.938288 Å^3
• Polar Surface Area: 16.61 Å^2
• Rotatable Bonds: 3
• 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%