1-(3-chlorophenyl)-1H-imidazole

• ChemBase ID: 9682
• Molecular Formular: C9H7ClN2
• Molecular Mass: 178.61828
• Monoisotopic Mass: 178.02977591
• SMILES: n1cn(c2cc(ccc2)Cl)cc1
• Canonical SMILES: Clc1cccc(c1)n1cncc1
• InChI: InChI=1S/C9H7ClN2/c10-8-2-1-3-9(6-8)12-5-4-11-7-12/h1-7H
• InChIKey: LEKTXVRARNYCNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-1H-imidazole
• IUPAC Traditional name: 1-(3-chlorophenyl)imidazole
• Synonyms: 1-(3-Chlorophenyl)imidazole

Database IDs

• CAS Number: 51581-52-3
• MDL Number: MFCD00041207
• PubChem SID: 160972989
• PubChem CID: 99349

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1379957
• LogD (pH = 7.4): 1.7409545
• Log P: 1.7789
• Molar Refractivity: 58.8112 cm^3
• Polarizability: 19.275066 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 145°C/1mm
• Density: 1.27

Safety Information

• TSCA Listed: false

Product Information

• Purity: 98%