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

• ChemBase ID: 19605
• Molecular Formular: C16H18ClNO
• Molecular Mass: 275.77322
• Monoisotopic Mass: 275.10769188
• SMILES: c1(Oc2cc(C(C)(C)C)ccc2)c(N)cccc1Cl
• Canonical SMILES: Nc1cccc(c1Oc1cccc(c1)C(C)(C)C)Cl
• InChI: InChI=1S/C16H18ClNO/c1-16(2,3)11-6-4-7-12(10-11)19-15-13(17)8-5-9-14(15)18/h4-10H,18H2,1-3H3
• InChIKey: WGSIIMUWJWYTEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687175
• PubChem SID: 160982912
• PubChem CID: 26189202

CALCULATED PROPERTIES

• Acid pKa: 19.965908
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.7932286
• LogD (pH = 7.4): 4.793702
• Log P: 4.793708
• Molar Refractivity: 80.4699 cm^3
• Polarizability: 30.972187 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