[ethoxy(2-propoxyphenyl)methylidene]azanium; tetrafluoroboranuide

• ChemBase ID: 168634
• Molecular Formular: C12H18BF4NO2
• Molecular Mass: 295.0814328
• Monoisotopic Mass: 295.1366721
• SMILES: c1ccc(c(c1)C(=[NH2+])OCC)OCCC.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.CCCOc1ccccc1C(=[NH2+])OCC
• InChI: InChI=1S/C12H17NO2.BF4/c1-3-9-15-11-8-6-5-7-10(11)12(13)14-4-2;2-1(3,4)5/h5-8,13H,3-4,9H2,1-2H3;/q;-1/p+1
• InChIKey: TWYRRTWBSBZPGW-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: [ethoxy(2-propoxyphenyl)methylidene]azanium; tetrafluoroboranuide
• IUPAC Traditional name: [ethoxy(2-propoxyphenyl)methylidene]azanium tetrafluoroborate
• Synonyms: 2-Propoxy-benzenecarboximidic Acid Ethyl Ester Tetrafluoroborate; Ethyl (2-Propoxy)benzimidate Hydrotetrafluoroboride

Database IDs

• CAS Number: 63874-25-9
• PubChem SID: 162262766
• PubChem CID: 71316622

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.042514
• LogD (pH = 7.4): 2.9888926
• Log P: 3.0347846
• Molar Refractivity: 72.1086 cm^3
• Polarizability: 23.735575 Å^3
• Polar Surface Area: 44.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Needles
• Melting Point: 106-108°C