2,4-dichloro-3-iodopyridine

• ChemBase ID: 52675
• Molecular Formular: C5H2Cl2IN
• Molecular Mass: 273.88655
• Monoisotopic Mass: 272.86090243
• SMILES: c1cnc(c(c1Cl)I)Cl
• Canonical SMILES: Ic1c(Cl)ccnc1Cl
• InChI: InChI=1S/C5H2Cl2IN/c6-3-1-2-9-5(7)4(3)8/h1-2H
• InChIKey: OKXJLNYZTJLVJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-3-iodopyridine
• IUPAC Traditional name: 2,4-dichloro-3-iodopyridine
• Synonyms: 2,4-Dichloro-3-iodopyridine; 2,4-Dichloro-3-iodo-pyridine; 2,4-Dichloro-3-iodopyridine; 2,4-二氯-3-碘代-吡啶; 2,4-二氯-3-碘吡啶

Database IDs

• CAS Number: 343781-36-2
• MDL Number: MFCD09033756
• PubChem SID: 162057438
• PubChem CID: 10636017

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1127844
• LogD (pH = 7.4): 3.1127844
• Log P: 3.1127844
• Molar Refractivity: 47.9345 cm^3
• Polarizability: 18.758131 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-94 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C5H2Cl2IN

DETAILS

Sigma Aldrich - 721069

Packaging
1 g in glass bottle