3-chloro-4-iodopyridine

• ChemBase ID: 69566
• Molecular Formular: C5H3ClIN
• Molecular Mass: 239.44149
• Monoisotopic Mass: 238.89987478
• SMILES: c1c(c(ccn1)I)Cl
• Canonical SMILES: Clc1cnccc1I
• InChI: InChI=1S/C5H3ClIN/c6-4-3-8-2-1-5(4)7/h1-3H
• InChIKey: SQXBYRRNGPVSAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-iodopyridine
• IUPAC Traditional name: 3-chloro-4-iodopyridine
• Synonyms: 3-Chloro-4-iodopyridine; 3-Chloro-4-Iodopyridine; 3-氯-4-碘吡啶

Database IDs

• CAS Number: 77332-79-7
• MDL Number: MFCD00272199
• PubChem SID: 162035292
• PubChem CID: 12602200

CALCULATED PROPERTIES

• Molar Refractivity: 42.0684 cm^3
• Polarizability: 16.683092 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2883298
• LogD (pH = 7.4): 2.2885597
• Log P: 2.2885625

PROPERTIES

Physical Property

• Melting Point: 104-108 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: nwg
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39
• 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

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C5H3ClIN

DETAILS

Sigma Aldrich - 724114

Packaging
1 g in glass bottle