5-iodo-1-methyl-1H-imidazole

• ChemBase ID: 74784
• Molecular Formular: C4H5IN2
• Molecular Mass: 208.00037
• Monoisotopic Mass: 207.94974617
• SMILES: n1cn(c(c1)I)C
• Canonical SMILES: Cn1cncc1I
• InChI: InChI=1S/C4H5IN2/c1-7-3-6-2-4(7)5/h2-3H,1H3
• InChIKey: DPUVICGLBCCTDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-1-methyl-1H-imidazole
• IUPAC Traditional name: 5-iodo-1-methylimidazole
• Synonyms: 5-Iodo-1-methyl-1H-imidazole; 5-Iodo-1-methylimidazole; 5-碘-1-甲基咪唑

Database IDs

• CAS Number: 71759-88-1
• MDL Number: MFCD01632215
• PubChem SID: 162039702; 24885511
• PubChem CID: 1277668

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6729889
• LogD (pH = 7.4): 1.0144875
• Log P: 1.0237741
• Molar Refractivity: 35.5709 cm^3
• Polarizability: 14.320575 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-109 °C; 105-109°C

Safety Information

• Storage Warning: Irritant; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/37/38-43
• Safety Statements: 26-36/37; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C4H5IN2

DETAILS

Sigma Aldrich - 679739

Packaging
250 mg in glass bottle