2-chloro-1-(propan-2-yl)-1H-imidazole

• ChemBase ID: 78269
• Molecular Formular: C6H9ClN2
• Molecular Mass: 144.60206
• Monoisotopic Mass: 144.04542598
• SMILES: n1(c(ncc1)Cl)C(C)C
• Canonical SMILES: CC(n1ccnc1Cl)C
• InChI: InChI=1S/C6H9ClN2/c1-5(2)9-4-3-8-6(9)7/h3-5H,1-2H3
• InChIKey: DASXVMCVZIOXGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(propan-2-yl)-1H-imidazole
• IUPAC Traditional name: 2-chloro-1-isopropylimidazole
• Synonyms: 2-Chloro-1-(prop-2-yl)-1H-imidazole; 2-Chloro-1-isopropyl-1H-imidazole

Database IDs

• CAS Number: 1053655-72-3
• MDL Number: MFCD10699127
• PubChem SID: 162043053
• PubChem CID: 37818400

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7444472
• LogD (pH = 7.4): 1.7655718
• Log P: 1.7658491
• Molar Refractivity: 38.1028 cm^3
• Polarizability: 14.555399 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold