2,4,5-trichloro-N-octylaniline

• ChemBase ID: 29077
• Molecular Formular: C14H20Cl3N
• Molecular Mass: 308.6743
• Monoisotopic Mass: 307.06613269
• SMILES: c1c(c(cc(c1Cl)Cl)Cl)NCCCCCCCC
• Canonical SMILES: CCCCCCCCNc1cc(Cl)c(cc1Cl)Cl
• InChI: InChI=1S/C14H20Cl3N/c1-2-3-4-5-6-7-8-18-14-10-12(16)11(15)9-13(14)17/h9-10,18H,2-8H2,1H3
• InChIKey: KBTFWHHHOMWSCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trichloro-N-octylaniline
• IUPAC Traditional name: 2,4,5-trichloro-N-octylaniline
• Synonyms: 2,4,5-Trichloro-N-octylaniline

Database IDs

• MDL Number: MFCD10687713
• PubChem SID: 160992384
• PubChem CID: 46736221

CALCULATED PROPERTIES

• Acid pKa: 19.08811
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.358242
• LogD (pH = 7.4): 6.3603053
• Log P: 6.3603315
• Molar Refractivity: 82.9438 cm^3
• Polarizability: 31.836565 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false