2-(2-chloroethyl)-1H-imidazole

• ChemBase ID: 310015
• Molecular Formular: C5H7ClN2
• Molecular Mass: 130.57548
• Monoisotopic Mass: 130.02977591
• SMILES: n1c([nH]cc1)CCCl
• Canonical SMILES: ClCCc1ncc[nH]1
• InChI: InChI=1S/C5H7ClN2/c6-2-1-5-7-3-4-8-5/h3-4H,1-2H2,(H,7,8)
• InChIKey: FHAYLJXXFOEIJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroethyl)-1H-imidazole
• IUPAC Traditional name: 2-(2-chloroethyl)-1H-imidazole
• Synonyms: 2-(2-chloroethyl)-1H-imidazole

Database IDs

• CAS Number: 6429-10-3
• MDL Number: MFCD19646939

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.24418345
• LogD (pH = 7.4): 0.55007786
• Log P: 0.7521971
• Molar Refractivity: 32.9061 cm^3
• Polarizability: 12.598821 Å^3
• Polar Surface Area: 28.68 Å^2