5-[1-(3-amino-4-chlorophenyl)-2,2-dichloroethenyl]-2-chloroaniline

• ChemBase ID: 37013
• Molecular Formular: C14H10Cl4N2
• Molecular Mass: 348.0546
• Monoisotopic Mass: 345.95980905
• SMILES: c1(c(ccc(c1)C(=C(Cl)Cl)c1ccc(c(c1)N)Cl)Cl)N
• Canonical SMILES: ClC(=C(c1ccc(c(c1)N)Cl)c1ccc(c(c1)N)Cl)Cl
• InChI: InChI=1S/C14H10Cl4N2/c15-9-3-1-7(5-11(9)19)13(14(17)18)8-2-4-10(16)12(20)6-8/h1-6H,19-20H2
• InChIKey: DQQNFSVKBFFWEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(3-amino-4-chlorophenyl)-2,2-dichloroethenyl]-2-chloroaniline
• IUPAC Traditional name: 5-[1-(3-amino-4-chlorophenyl)-2,2-dichloroethenyl]-2-chloroaniline
• Synonyms: {5-[1-(3-Amino-4-chlorophenyl)-2,2-dichlorovinyl]-2-chlorophenyl}amine

Database IDs

• MDL Number: MFCD00496581
• PubChem SID: 161000320
• PubChem CID: 834336

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.4473248
• LogD (pH = 7.4): 4.447707
• Log P: 4.4477124
• Molar Refractivity: 108.707 cm^3
• Polarizability: 33.178955 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false