3-(iodomethyl)pyridine hydroiodide

• ChemBase ID: 150433
• Molecular Formular: C6H7I2N
• Molecular Mass: 346.93542
• Monoisotopic Mass: 346.86679523
• SMILES: c1cc(cnc1)CI.I
• Canonical SMILES: ICc1cccnc1.I
• InChI: InChI=1S/C6H6IN.HI/c7-4-6-2-1-3-8-5-6;/h1-3,5H,4H2;1H
• InChIKey: BAQXGQCFFKMGOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(iodomethyl)pyridine hydroiodide
• IUPAC Traditional name: 3-(iodomethyl)pyridine hydroiodide
• Synonyms: 3-(Iodomethyl)pyridine hydriodide; 3-(碘甲基)吡啶氢碘化物

Database IDs

• CAS Number: 69966-59-2
• MDL Number: MFCD01321315
• PubChem SID: 24871141; 162244594
• PubChem CID: 16213182

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8797585
• LogD (pH = 7.4): 1.9574765
• Log P: 1.9585885
• Molar Refractivity: 42.0002 cm^3
• Polarizability: 16.299139 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-195 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C6H7I2N

DETAILS

Sigma Aldrich - 475521

Packaging
1 g in glass bottle