N-benzyl-2,4,5-trichloroaniline

• ChemBase ID: 29074
• Molecular Formular: C13H10Cl3N
• Molecular Mass: 286.5842
• Monoisotopic Mass: 284.98788237
• SMILES: c1c(c(cc(c1Cl)Cl)Cl)NCc1ccccc1
• Canonical SMILES: Clc1cc(Cl)c(cc1NCc1ccccc1)Cl
• InChI: InChI=1S/C13H10Cl3N/c14-10-6-12(16)13(7-11(10)15)17-8-9-4-2-1-3-5-9/h1-7,17H,8H2
• InChIKey: RGDNLQHAMGBXQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2,4,5-trichloroaniline
• IUPAC Traditional name: N-benzyl-2,4,5-trichloroaniline
• Synonyms: N-Benzyl-2,4,5-trichloroaniline

Database IDs

• MDL Number: MFCD03210653
• PubChem SID: 160992381
• PubChem CID: 24156007

CALCULATED PROPERTIES

• Acid pKa: 16.96575
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.982459
• LogD (pH = 7.4): 4.982629
• Log P: 4.982631
• Molar Refractivity: 75.2788 cm^3
• Polarizability: 28.53949 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false