[(tert-butylazaniumyl)methyl]trifluoroboranuide

• ChemBase ID: 142960
• Molecular Formular: C5H13BF3N
• Molecular Mass: 154.9696296
• Monoisotopic Mass: 155.10931448
• SMILES: [B-](C[NH2+]C(C)(C)C)(F)(F)F
• Canonical SMILES: F[B-](C[NH2+]C(C)(C)C)(F)F
• InChI: InChI=1S/C5H12BF3N/c1-5(2,3)10-4-6(7,8)9/h10H,4H2,1-3H3/q-1/p+1
• InChIKey: SUHIENCXYDUJJB-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: [(tert-butylazaniumyl)methyl]trifluoroboranuide
• IUPAC Traditional name: [(tert-butylammonio)methyl]trifluoroboranuide
• Synonyms: [(tert-Butylamino)methyl]trifluoroborate internal salt; [(tert-Butylammonio)methyl]trifluoroborate; N-叔丁基氨甲基三氟硼酸钾

Database IDs

• MDL Number: MFCD18785647
• PubChem SID: 162237186
• PubChem CID: 71310835

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 0.9038487
• LogD (pH = 7.4): 1.2952225
• Log P: 1.3034
• Molar Refractivity: 43.1418 cm^3
• Polarizability: 13.027509 Å^3
• Polar Surface Area: 16.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-219 °C

Safety Information

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

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C5H13BF3N

DETAILS

Sigma Aldrich - 710938

Packaging
1 g in glass bottle
250 mg in glass bottle