1,3-bis(propan-2-yl)-4,5-dihydro-1H-imidazol-3-ium; tetrafluoroboranuide

• ChemBase ID: 135682
• Molecular Formular: C9H19BF4N2
• Molecular Mass: 242.0651728
• Monoisotopic Mass: 242.1577419
• SMILES: [B-](F)(F)(F)F.CC(C)N1CC[N+](=C1)C(C)C
• Canonical SMILES: F[B-](F)(F)F.CC(N1CC[N+](=C1)C(C)C)C
• InChI: InChI=1S/C9H19N2.BF4/c1-8(2)10-5-6-11(7-10)9(3)4;2-1(3,4)5/h7-9H,5-6H2,1-4H3;/q+1;-1
• InChIKey: MRUAIISBFNRJSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(propan-2-yl)-4,5-dihydro-1H-imidazol-3-ium; tetrafluoroboranuide
• IUPAC Traditional name: 1,3-diisopropyl-4,5-dihydroimidazol-1-ium tetrafluoroborate
• Synonyms: 4,5-Dihydro-1,3-bis(1-methylethyl)-1H-imidazolium tetrafluoroborate; N,N′-Diisopropyldihydroimidazolium tetrafluoroborate; 1,3-Diisopropylimidazolinium tetrafluoroborate; 4,5-二氢-1,3-双(1-甲基乙基)-1H-咪唑鎓四氟硼酸盐; N,N′-二异丙基二氢咪唑鎓四氟硼酸盐; 1,3-二异丙基咪唑啉鎓四氟硼酸盐

Database IDs

• CAS Number: 137581-18-1
• MDL Number: MFCD08276803
• PubChem SID: 24884450; 162229955
• PubChem CID: 499183

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.3871226
• LogD (pH = 7.4): -2.3871226
• Log P: -2.3871226
• Molar Refractivity: 59.598 cm^3
• Polarizability: 18.734465 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-146 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C9H19N2 · BF4