N-(2-aminoethyl)-2,3,4,5,6-pentachloroaniline

• ChemBase ID: 24578
• Molecular Formular: C8H7Cl5N2
• Molecular Mass: 308.41958
• Monoisotopic Mass: 305.90518663
• SMILES: c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)NCCN
• Canonical SMILES: NCCNc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C8H7Cl5N2/c9-3-4(10)6(12)8(15-2-1-14)7(13)5(3)11/h15H,1-2,14H2
• InChIKey: NKIPRDISYSAKLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-2,3,4,5,6-pentachloroaniline
• IUPAC Traditional name: N-(2-aminoethyl)-2,3,4,5,6-pentachloroaniline
• Synonyms: N-(2-Aminoethyl)-N-(pentachlorophenyl)amine

Database IDs

• MDL Number: MFCD00186758
• PubChem SID: 160987885
• PubChem CID: 230271

CALCULATED PROPERTIES

• Acid pKa: 15.094427
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.67056257
• LogD (pH = 7.4): 1.5119017
• Log P: 3.6692636
• Molar Refractivity: 68.2256 cm^3
• Polarizability: 26.38712 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false