2-(4-chlorophenyl)-4,5-dihydro-1H-imidazole

• ChemBase ID: 254425
• Molecular Formular: C9H9ClN2
• Molecular Mass: 180.63416
• Monoisotopic Mass: 180.04542598
• SMILES: C1(=NCCN1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1=NCCN1
• InChI: InChI=1S/C9H9ClN2/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4H,5-6H2,(H,11,12)
• InChIKey: XUMWMBLBTZAVLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-4,5-dihydro-1H-imidazole
• IUPAC Traditional name: 2-(4-chlorophenyl)-4,5-dihydro-1H-imidazole
• Synonyms: 2-(4-chlorophenyl)-4,5-dihydro-1H-imidazole

Database IDs

• CAS Number: 13623-52-4
• MDL Number: MFCD09802173
• PubChem SID: 164310335
• PubChem CID: 279088

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5741044
• LogD (pH = 7.4): -0.038173575
• Log P: 1.8275195
• Molar Refractivity: 49.8227 cm^3
• Polarizability: 18.838829 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.356

Product Information

• Purity: 95%