3,5-dichloro-4-iodopyridine

• ChemBase ID: 52676
• Molecular Formular: C5H2Cl2IN
• Molecular Mass: 273.88655
• Monoisotopic Mass: 272.86090243
• SMILES: c1(c(cncc1Cl)Cl)I
• Canonical SMILES: Clc1cncc(c1I)Cl
• InChI: InChI=1S/C5H2Cl2IN/c6-3-1-9-2-4(7)5(3)8/h1-2H
• InChIKey: DEXLTMBFLWCGNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-iodopyridine
• IUPAC Traditional name: 3,5-dichloro-4-iodopyridine
• Synonyms: 3,5-Dichloro-4-iodopyridine; 3,5-Dichloro-4-iodopyridine; 3,5-二氯-4-碘吡啶

Database IDs

• CAS Number: 343781-41-9
• MDL Number: MFCD03094687
• PubChem SID: 162057439; 24883930
• PubChem CID: 2736004

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8926034
• LogD (pH = 7.4): 2.8926072
• Log P: 2.8926072
• Molar Refractivity: 46.8732 cm^3
• Polarizability: 18.721725 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-190 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 653136

Packaging
1, 10 g in glass bottle