[1-amino-2-(3-bromophenyl)ethylidene]azanylium chloride

• ChemBase ID: 802396
• Molecular Formular: C8H8BrClN2
• Molecular Mass: 247.51952
• Monoisotopic Mass: 245.95593795
• SMILES: C(=[N+])(Cc1cc(ccc1)Br)N.[Cl-]
• Canonical SMILES: Brc1cccc(c1)CC(=[N+])N.[Cl-]
• InChI: InChI=1S/C8H8BrN2.ClH/c9-7-3-1-2-6(4-7)5-8(10)11;/h1-4H,5,10H2;1H/q+1;/p-1
• InChIKey: RVLGDKDGTXOIBN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-amino-2-(3-bromophenyl)ethylidene]azanylium chloride
• IUPAC Traditional name: [1-amino-2-(3-bromophenyl)ethylidene]azanylium chloride
• Synonyms: 1-AMINO-2-(3-BROMOPHENYL)ETHANIMINIUM CHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 18.311094
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3868258
• LogD (pH = 7.4): 1.3868258
• Log P: 1.3868258
• Molar Refractivity: 46.9327 cm^3
• Polarizability: 18.364805 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%