2-(1H-imidazol-1-yl)aniline

• ChemBase ID: 11488
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: n1(c2c(N)cccc2)cncc1
• Canonical SMILES: Nc1ccccc1n1cncc1
• InChI: InChI=1S/C9H9N3/c10-8-3-1-2-4-9(8)12-6-5-11-7-12/h1-7H,10H2
• InChIKey: HVECTIQVQPUSEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)aniline
• IUPAC Traditional name: 2-(imidazol-1-yl)aniline
• Synonyms: 2-Imidazol-1-yl-phenylamine; 2-(1H-imidazol-1-yl)aniline; [2-(1H-imidazol-1-yl)phenyl]amine

Database IDs

• CAS Number: 26286-54-4
• MDL Number: MFCD03274531
• PubChem SID: 160974795
• PubChem CID: 320166

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3935258
• LogD (pH = 7.4): 0.87521106
• Log P: 0.90748435
• Molar Refractivity: 58.7068 cm^3
• Polarizability: 18.570034 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Partition Coefficient: 1.012
• Hydrophobicity(logP): 0.87

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%