4-iodo-1-methyl-1H-imidazole

• ChemBase ID: 64120
• Molecular Formular: C4H5IN2
• Molecular Mass: 208.00037
• Monoisotopic Mass: 207.94974617
• SMILES: n1(cc(nc1)I)C
• Canonical SMILES: Cn1cc(nc1)I
• InChI: InChI=1S/C4H5IN2/c1-7-2-4(5)6-3-7/h2-3H,1H3
• InChIKey: HUQSHNLGOKQVHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1-methyl-1H-imidazole
• IUPAC Traditional name: 4-iodo-1-methylimidazole
• Synonyms: 4-Iodo-1-methyl-1H-imidazole

Database IDs

• CAS Number: 71759-87-0
• MDL Number: MFCD01632214
• PubChem SID: 162029859
• PubChem CID: 2773463

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.96752006
• LogD (pH = 7.4): 1.0389526
• Log P: 1.039984
• Molar Refractivity: 36.9801 cm^3
• Polarizability: 14.336325 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-54°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 97%; 98%