1-(2-chlorophenyl)-1H-imidazole

• ChemBase ID: 9681
• Molecular Formular: C9H7ClN2
• Molecular Mass: 178.61828
• Monoisotopic Mass: 178.02977591
• SMILES: n1cn(c2c(Cl)cccc2)cc1
• Canonical SMILES: Clc1ccccc1n1cncc1
• InChI: InChI=1S/C9H7ClN2/c10-8-3-1-2-4-9(8)12-6-5-11-7-12/h1-7H
• InChIKey: ZGGZGKAVJNFVHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-1H-imidazole
• IUPAC Traditional name: 1-(2-chlorophenyl)imidazole
• Synonyms: 1-(2-Chlorophenyl)imidazole; 1-(2-Chlorophenyl)imidazole; 1-(2-氯苯基)咪唑

Database IDs

• CAS Number: 51581-50-1
• MDL Number: MFCD00041205
• PubChem SID: 160972988
• PubChem CID: 142858

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8675469
• LogD (pH = 7.4): 2.3087106
• Log P: 2.340455
• Molar Refractivity: 58.8112 cm^3
• Polarizability: 19.285093 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 108°C/1mm; 108°C/1mm
• Density: 1.25
• Refractive Index: 1.5900

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 23-26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 99%