4-(4-tert-butylphenyl)-2-chloroaniline hydrochloride

• ChemBase ID: 255998
• Molecular Formular: C16H19Cl2N
• Molecular Mass: 296.23476
• Monoisotopic Mass: 295.08945497
• SMILES: c1(cc(c(cc1)N)Cl)c1ccc(C(C)(C)C)cc1.Cl
• Canonical SMILES: Nc1ccc(cc1Cl)c1ccc(cc1)C(C)(C)C.Cl
• InChI: InChI=1S/C16H18ClN.ClH/c1-16(2,3)13-7-4-11(5-8-13)12-6-9-15(18)14(17)10-12;/h4-10H,18H2,1-3H3;1H
• InChIKey: WHZPAJXYAVYTGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-tert-butylphenyl)-2-chloroaniline hydrochloride
• IUPAC Traditional name: 4-(4-tert-butylphenyl)-2-chloroaniline hydrochloride
• Synonyms: 4'-tert-butyl-3-chloro-1,1'-biphenyl-4-amine hydrochloride

Database IDs

• MDL Number: MFCD10686705
• PubChem SID: 164311908
• PubChem CID: 42935478

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.9399934
• LogD (pH = 7.4): 4.940638
• Log P: 4.940646
• Molar Refractivity: 79.3653 cm^3
• Polarizability: 31.636137 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 5.622

Product Information

• Purity: 95%