2-iodo-3-methylpyridine

• ChemBase ID: 29930
• Molecular Formular: C6H6IN
• Molecular Mass: 219.02301
• Monoisotopic Mass: 218.9544972
• SMILES: c1cnc(c(c1)C)I
• Canonical SMILES: Cc1cccnc1I
• InChI: InChI=1S/C6H6IN/c1-5-3-2-4-8-6(5)7/h2-4H,1H3
• InChIKey: PTBOOHAPESUXGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-3-methylpyridine
• IUPAC Traditional name: 2-iodo-3-methylpyridine
• Synonyms: 2-Iodo-3-methylpyridine; 2-Iodo-3-picoline; 2-Iodo-3-methylpyridine; 2-碘-3-甲基吡啶

Database IDs

• CAS Number: 22282-58-2
• EC Number: 000-000-0
• MDL Number: MFCD04039350
• Beilstein Number: 5328169
• PubChem SID: 160993237
• PubChem CID: 339045

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2303317
• LogD (pH = 7.4): 2.2305245
• Log P: 2.230527
• Molar Refractivity: 42.0129 cm^3
• Polarizability: 16.461718 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80°C/0.3mm; 80°C/0.3mm
• Density: 1.827 g/mL at 25 °C
• Refractive Index: 1.6250; n20/D 1.627

Safety Information

• Storage Warning: IRRITANT, KEEP COLD; Light Sensitive
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H6IN

DETAILS

Sigma Aldrich - 739758

包装
1, 5 g in glass bottle