3-(1H-imidazol-1-yl)aniline

• ChemBase ID: 54192
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: n1cn(cc1)c1cccc(c1)N
• Canonical SMILES: Nc1cccc(c1)n1cncc1
• InChI: InChI=1S/C9H9N3/c10-8-2-1-3-9(6-8)12-5-4-11-7-12/h1-7H,10H2
• InChIKey: JVKJLZRWXBUBFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-yl)aniline
• IUPAC Traditional name: 3-(imidazol-1-yl)aniline
• Synonyms: 3-Imidazol-1-yl-phenylamine; 3-(1H-imidazol-1-yl)aniline

Database IDs

• CAS Number: 112677-67-5
• MDL Number: MFCD09258808
• PubChem SID: 162058955
• PubChem CID: 321225

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.22422728
• LogD (pH = 7.4): 0.43893123
• Log P: 0.4777
• Molar Refractivity: 58.7068 cm^3
• Polarizability: 18.570982 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 0.952

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%