4-(4,5-dihydro-1H-imidazol-2-yl)aniline

• ChemBase ID: 88884
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: N1=C(c2ccc(cc2)N)NCC1
• Canonical SMILES: Nc1ccc(cc1)C1=NCCN1
• InChI: InChI=1S/C9H11N3/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4H,5-6,10H2,(H,11,12)
• InChIKey: HSJPRHDSBNINIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4,5-dihydro-1H-imidazol-2-yl)aniline
• IUPAC Traditional name: 4-(4,5-dihydro-1H-imidazol-2-yl)aniline
• Synonyms: 4-(4,5-Dihydro-1H-imidazol-2-yl)phenylamine; 2-(p-Aminophenyl)-2-imidazoline; 4-(4,5-Dihydro-1H-imidazol-2-yl)phenylamine; 4-(4,5-二氢-1H-咪唑-2-基)苯胺

Database IDs

• CAS Number: 61033-71-4
• MDL Number: MFCD00033538
• PubChem SID: 24884774; 162075782
• PubChem CID: 352372

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.020531
• LogD (pH = 7.4): -1.9559103
• Log P: 0.39454886
• Molar Refractivity: 49.7183 cm^3
• Polarizability: 18.112902 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-149 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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: 97%
• Empirical Formula (Hill Notation): C9H11N3

DETAILS

Sigma Aldrich - 666084

Packaging
1 g in glass bottle