4-methyl-2-phenyl-1H-imidazole

• ChemBase ID: 110969
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: Cc1cnc([nH]1)c1ccccc1
• Canonical SMILES: Cc1cnc([nH]1)c1ccccc1
• InChI: InChI=1S/C10H10N2/c1-8-7-11-10(12-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)
• InChIKey: TYOXIFXYEIILLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-phenyl-1H-imidazole; 5-methyl-2-phenyl-1H-imidazole
• IUPAC Traditional name: 4-methyl-2-phenyl-1H-imidazole; 5-methyl-2-phenyl-1H-imidazole
• Synonyms: 4-Methyl-2-phenylimidazole; 2-PHENYL-4-METHYLIMIDAZOLE; 4-methyl-2-phenyl-1h-imidazole; 4-甲基-2-苯基咪唑

Database IDs

• CAS Number: 827-43-0
• EC Number: 212-571-5
• MDL Number: MFCD00047015
• Beilstein Number: 4112
• PubChem SID: 162103038; 24863384
• PubChem CID: 70012

CALCULATED PROPERTIES

• Acid pKa: 14.067428
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3122422
• LogD (pH = 7.4): 1.9868441
• Log P: 2.0109162
• Molar Refractivity: 58.7059 cm^3
• Polarizability: 19.215466 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-176°C; 180-183 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C10H10N2

DETAILS

MP Biomedicals - 05217258

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 375365

Packaging
25 g in glass bottle