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

• ChemBase ID: 20086
• Molecular Formular: C16H19Cl2NO
• Molecular Mass: 312.23416
• Monoisotopic Mass: 311.08436959
• SMILES: c1(c(cc(N)cc1)Cl)Oc1ccc(C(C)(C)C)cc1.Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)Oc1ccc(cc1)C(C)(C)C.Cl
• InChI: InChI=1S/C16H18ClNO.ClH/c1-16(2,3)11-4-7-13(8-5-11)19-15-9-6-12(18)10-14(15)17;/h4-10H,18H2,1-3H3;1H
• InChIKey: IERIQMZDGJXONZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09800623
• PubChem SID: 160983393
• PubChem CID: 45075254

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.787951
• LogD (pH = 7.4): 4.793635
• Log P: 4.793708
• Molar Refractivity: 80.4699 cm^3
• Polarizability: 30.969862 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