1-[2-(3-bromophenoxy)ethyl]-1H-imidazole

• ChemBase ID: 273692
• Molecular Formular: C11H11BrN2O
• Molecular Mass: 267.12184
• Monoisotopic Mass: 266.00547498
• SMILES: n1cn(cc1)CCOc1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)OCCn1cncc1
• InChI: InChI=1S/C11H11BrN2O/c12-10-2-1-3-11(8-10)15-7-6-14-5-4-13-9-14/h1-5,8-9H,6-7H2
• InChIKey: VPVVZQWGTPPHAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-bromophenoxy)ethyl]-1H-imidazole
• IUPAC Traditional name: 1-[2-(3-bromophenoxy)ethyl]imidazole
• Synonyms: 1-[2-(3-bromophenoxy)ethyl]-1H-imidazole; 1-[2-(3-bromophenoxy)ethyl]-1H-imidazole hydrochloride

Database IDs

• MDL Number: MFCD03992756; MFCD13186358
• PubChem SID: 164329602
• PubChem CID: 803108

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9604722
• LogD (pH = 7.4): 2.4249165
• Log P: 2.491254
• Molar Refractivity: 62.0845 cm^3
• Polarizability: 23.805983 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.757

Product Information

• Purity: 95%