4-(1H-imidazol-1-yl)aniline

• ChemBase ID: 66473
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: Nc1ccc(cc1)n1cncc1
• Canonical SMILES: Nc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C9H9N3/c10-8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H,10H2
• InChIKey: LVOASPZGXNAHJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)aniline
• IUPAC Traditional name: 4-(imidazol-1-yl)aniline
• Synonyms: 1-(4-Aminophenyl)-1H-imidazole; 4-(1H-Imidazol-1-yl)aniline; 4-Imidazol-1-yl-phenylamine; 4-(1H-Imidazol-1-yl)aniline; 1-(4-aminophenyl)-1h-imidazole; 1-(4-氨苯基)-1H-咪唑; 4-(1H-咪唑-1-基)苯胺

Database IDs

• CAS Number: 2221-00-3
• MDL Number: MFCD01074865
• PubChem SID: 24868121; 162032211
• PubChem CID: 320165

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.24218516
• LogD (pH = 7.4): 0.871937
• Log P: 0.90748435
• Molar Refractivity: 58.7068 cm^3
• Polarizability: 18.565626 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 147°C; 143-147 °C(lit.); 143-147°C
• Hydrophobicity(logP): 0.952

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C9H9N3

DETAILS

Sigma Aldrich - 444391

Packaging
1, 5 g in glass bottle