1-phenyl-1H-imidazole

• ChemBase ID: 8669
• Molecular Formular: C9H8N2
• Molecular Mass: 144.17322
• Monoisotopic Mass: 144.06874827
• SMILES: c1ccc(cc1)n1ccnc1
• Canonical SMILES: c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C9H8N2/c1-2-4-9(5-3-1)11-7-6-10-8-11/h1-8H
• InChIKey: SEULWJSKCVACTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7164-98-9
• MDL Number: MFCD00041204
• Beilstein Number: 112356
• PubChem SID: 24861941; 160971976
• PubChem CID: 81595

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2610713
• LogD (pH = 7.4): 1.7038611
• Log P: 1.7364103
• Molar Refractivity: 54.0064 cm^3
• Polarizability: 17.456593 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 13 °C(lit.); 13°C; 13°C
• Boiling Point: 142 °C/15 mmHg(lit.); 142°C/15mm; 142°C/15mm
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F
• Density: 1.12; 1.14; 1.14 g/mL at 25 °C(lit.); 1.140
• Refractive Index: 1.6000

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 36/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H315-H319
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%; 99%
• Empirical Formula (Hill Notation): C9H8N2

DETAILS

Sigma Aldrich - 357774

Packaging
1 g in glass bottle
250 mg in glass bottle