6-iodoquinoline

• ChemBase ID: 67959
• Molecular Formular: C9H6IN
• Molecular Mass: 255.05511
• Monoisotopic Mass: 254.9544972
• SMILES: n1cccc2cc(ccc12)I
• Canonical SMILES: Ic1ccc2c(c1)cccn2
• InChI: InChI=1S/C9H6IN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H
• InChIKey: WKTASELJZCIVBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodoquinoline
• IUPAC Traditional name: 6-iodoquinoline
• Synonyms: 6-Iodoquinoline; 6-Iodoquinoline

Database IDs

• CAS Number: 13327-31-6
• MDL Number: MFCD08457906
• PubChem SID: 162033692
• PubChem CID: 20398553

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.054812
• LogD (pH = 7.4): 3.059781
• Log P: 3.059845
• Molar Refractivity: 53.3418 cm^3
• Polarizability: 21.917595 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C; 86-90 °C
• Hydrophobicity(logP): 3.215

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C9H6IN

DETAILS

Sigma Aldrich - 731412

Packaging
500 mg in glass bottle
Application
Reactant for:
• Room temperature CuI-catalyzed N-arylation using 2-pyridinyl β-ketones ligands1