[2-(2-chloro-4-nitrophenyl)ethenyl]dimethylamine

• ChemBase ID: 806540
• Molecular Formular: C10H11ClN2O2
• Molecular Mass: 226.65954
• Monoisotopic Mass: 226.05090528
• SMILES: C(=Cc1c(cc(cc1)[N+](=O)[O-])Cl)N(C)C
• Canonical SMILES: CN(C=Cc1ccc(cc1Cl)[N+](=O)[O-])C
• InChI: InChI=1S/C10H11ClN2O2/c1-12(2)6-5-8-3-4-9(13(14)15)7-10(8)11/h3-7H,1-2H3
• InChIKey: XFDOABBRZKPSAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-chloro-4-nitrophenyl)ethenyl]dimethylamine
• IUPAC Traditional name: [2-(2-chloro-4-nitrophenyl)ethenyl]dimethylamine
• Synonyms: 2-(2-CHLORO-4-NITROPHENYL)-N,N-DIMETHYLETHENAMINE

Database IDs

• CAS Number: 85544-62-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.90464115
• LogD (pH = 7.4): 2.5183973
• Log P: 2.8420117
• Molar Refractivity: 60.5741 cm^3
• Polarizability: 22.427814 Å^3
• Polar Surface Area: 46.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%