2-phenyl-1H-imidazole

• ChemBase ID: 85924
• Molecular Formular: C9H8N2
• Molecular Mass: 144.17322
• Monoisotopic Mass: 144.06874827
• SMILES: [nH]1c(ncc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ncc[nH]1
• InChI: InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-7H,(H,10,11)
• InChIKey: ZCUJYXPAKHMBAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1H-imidazole
• IUPAC Traditional name: 1H-imidazole, 2-phenyl-
• Synonyms: 2-Phenyl-1H-imidazole; 2-Phenylimidazole; 2-phenylimidazole; 2-苯基咪唑

Database IDs

• CAS Number: 670-96-2
• EC Number: 211-581-7
• MDL Number: MFCD00005186
• Beilstein Number: 114011
• PubChem SID: 162073040; 24853589
• PubChem CID: 69591

CALCULATED PROPERTIES

• Acid pKa: 12.67253
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1985743
• LogD (pH = 7.4): 1.8489451
• Log P: 1.879546
• Molar Refractivity: 54.1144 cm^3
• Polarizability: 17.44885 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-148 °C(lit.); 146-150°C
• Boiling Point: 198-200°C/7mm
• Flash Point: 200°C(392°F)

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 98+%
• Empirical Formula (Hill Notation): C9H8N2

DETAILS

Sigma Aldrich - 226769

Packaging
25 g in poly bottle