2-phenyl-4,5-dihydro-1H-imidazole

• ChemBase ID: 122858
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: C1(=NCCN1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C1=NCCN1
• InChI: InChI=1S/C9H10N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5H,6-7H2,(H,10,11)
• InChIKey: BKCCAYLNRIRKDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-4,5-dihydro-1H-imidazole
• IUPAC Traditional name: 2-phenyl-2-imidazoline
• Synonyms: 2-phenyl-2-imidazoline; 2-phenyl-4,5-dihydro-1H-imidazole; 4,5-Dihydro-2-phenyl-1H-imidazole; 2-Phenyl-2-imidazoline; 2-苯基咪唑啉

Database IDs

• CAS Number: 936-49-2
• EC Number: 213-313-4
• MDL Number: MFCD00005180
• Beilstein Number: 119250
• PubChem SID: 24887341; 162217211
• PubChem CID: 13639

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.7525389
• Log P: 1.2234749
• Molar Refractivity: 45.0179 cm^3
• Polarizability: 16.982784 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1824532

PROPERTIES

Physical Property

• Melting Point: 94 - 99°C; 99-104°C
• Flash Point: 201 °C; 201°C(394°F); 393.8 °F
• Hydrophobicity(logP): 2.643

Safety Information

• RTECS: NJ4395500
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3263
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34; 22-36/37/38
• Safety Statements: 26-36/37/39-45; 26-36/37-60
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H302-H314
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3263 8/PG 2

Product Information

• Purity: ≥98.0% (HPLC); 95%; 97%; 98%
• Empirical Formula (Hill Notation): C9H10N2

DETAILS

Sigma Aldrich - 78727

Packaging
50 g in poly bottle
Application
Catalyst for:
• N-arylation of indoles1
• Epoxy-carbonyl reactions2