2-(4-tert-butylphenoxy)-3-chloroaniline

• ChemBase ID: 19619
• Molecular Formular: C16H18ClNO
• Molecular Mass: 275.77322
• Monoisotopic Mass: 275.10769188
• SMILES: c1(Oc2ccc(C(C)(C)C)cc2)c(N)cccc1Cl
• Canonical SMILES: Nc1cccc(c1Oc1ccc(cc1)C(C)(C)C)Cl
• InChI: InChI=1S/C16H18ClNO/c1-16(2,3)11-7-9-12(10-8-11)19-15-13(17)5-4-6-14(15)18/h4-10H,18H2,1-3H3
• InChIKey: KLFGPVJNOOECEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenoxy)-3-chloroaniline
• IUPAC Traditional name: 2-(4-tert-butylphenoxy)-3-chloroaniline
• Synonyms: 2-[4-(tert-Butyl)phenoxy]-3-chlorophenylamine

Database IDs

• MDL Number: MFCD08687177
• PubChem SID: 160982926
• PubChem CID: 26189213

CALCULATED PROPERTIES

• Acid pKa: 19.96812
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.793228
• LogD (pH = 7.4): 4.793702
• Log P: 4.793708
• Molar Refractivity: 80.4699 cm^3
• Polarizability: 30.971598 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