[1-amino-2-(3,5-dichlorophenyl)ethylidene]azanylium chloride

• ChemBase ID: 802397
• Molecular Formular: C8H7Cl3N2
• Molecular Mass: 237.51358
• Monoisotopic Mass: 235.96748127
• SMILES: C(=[N+])(Cc1cc(cc(c1)Cl)Cl)N.[Cl-]
• Canonical SMILES: NC(=[N+])Cc1cc(Cl)cc(c1)Cl.[Cl-]
• InChI: InChI=1S/C8H7Cl2N2.ClH/c9-6-1-5(3-8(11)12)2-7(10)4-6;/h1-2,4H,3,11H2;1H/q+1;/p-1
• InChIKey: RONXNJUUFVEDIW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-amino-2-(3,5-dichlorophenyl)ethylidene]azanylium chloride
• IUPAC Traditional name: [1-amino-2-(3,5-dichlorophenyl)ethylidene]azanylium chloride
• Synonyms: 1-AMINO-2-(3,5-DICHLOROPHENYL)ETHANIMINIUM CHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 18.305075
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6310258
• LogD (pH = 7.4): 1.6310258
• Log P: 1.6310258
• Molar Refractivity: 48.9195 cm^3
• Polarizability: 19.354708 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%