2-(4-tert-butylphenoxy)-5-chloroaniline

• ChemBase ID: 19696
• Molecular Formular: C16H18ClNO
• Molecular Mass: 275.77322
• Monoisotopic Mass: 275.10769188
• SMILES: c1(c(cc(cc1)Cl)N)Oc1ccc(C(C)(C)C)cc1
• Canonical SMILES: Clc1ccc(c(c1)N)Oc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C16H18ClNO/c1-16(2,3)11-4-7-13(8-5-11)19-15-9-6-12(17)10-14(15)18/h4-10H,18H2,1-3H3
• InChIKey: IGRXBYJZAZLTDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenoxy)-5-chloroaniline
• IUPAC Traditional name: 2-(4-tert-butylphenoxy)-5-chloroaniline
• Synonyms: 2-[4-(tert-Butyl)phenoxy]-5-chlorophenylamine

Database IDs

• MDL Number: MFCD08687178
• PubChem SID: 160983003
• PubChem CID: 26189320

CALCULATED PROPERTIES

• Acid pKa: 19.760023
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.7933846
• LogD (pH = 7.4): 4.793704
• Log P: 4.793708
• Molar Refractivity: 80.4699 cm^3
• Polarizability: 30.944002 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false