[1-amino-2-(2-chlorophenyl)ethylidene]azanylium chloride

• ChemBase ID: 802398
• Molecular Formular: C8H8Cl2N2
• Molecular Mass: 203.06852
• Monoisotopic Mass: 202.00645363
• SMILES: C(=[N+])(Cc1c(cccc1)Cl)N.[Cl-]
• Canonical SMILES: Clc1ccccc1CC(=[N+])N.[Cl-]
• InChI: InChI=1S/C8H8ClN2.ClH/c9-7-4-2-1-3-6(7)5-8(10)11;/h1-4H,5,10H2;1H/q+1;/p-1
• InChIKey: ZURCMXYCXDKILE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 18.298544
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1130258
• LogD (pH = 7.4): 1.1130258
• Log P: 1.1130258
• Molar Refractivity: 44.1147 cm^3
• Polarizability: 17.449297 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%