4-(4-methylphenyl)aniline hydrochloride

• ChemBase ID: 91692
• Molecular Formular: C13H14ClN
• Molecular Mass: 219.70996
• Monoisotopic Mass: 219.08147713
• SMILES: Nc1ccc(cc1)c1ccc(cc1)C.Cl
• Canonical SMILES: Cc1ccc(cc1)c1ccc(cc1)N.Cl
• InChI: InChI=1S/C13H13N.ClH/c1-10-2-4-11(5-3-10)12-6-8-13(14)9-7-12;/h2-9H,14H2,1H3;1H
• InChIKey: BHDHDZPUPWUCJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenyl)aniline hydrochloride
• IUPAC Traditional name: 4-(4-methylphenyl)aniline hydrochloride
• Synonyms: 4'-Methyl-[1,1'-biphenyl]-4-amine hydrochloride; 4-(4-Methylphenyl)aniline hydrochloride; 4-(4-Aminophenyl)toluene hydrochloride; 4-Amino-4'-methylbiphenyl hydrochloride

Database IDs

• CAS Number: 1204-78-0
• MDL Number: MFCD04971967
• PubChem SID: 162078391
• PubChem CID: 2759826

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2763853
• LogD (pH = 7.4): 3.3045948
• Log P: 3.3049667
• Molar Refractivity: 60.9358 cm^3
• Polarizability: 24.354649 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant