1-iodoisoquinoline

• ChemBase ID: 143215
• Molecular Formular: C9H6IN
• Molecular Mass: 255.05511
• Monoisotopic Mass: 254.9544972
• SMILES: c1ccc2c(c1)ccnc2I
• Canonical SMILES: Ic1nccc2c1cccc2
• InChI: InChI=1S/C9H6IN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H
• InChIKey: FDDBUIWRNBGXHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodoisoquinoline
• IUPAC Traditional name: 1-iodoisoquinoline
• Synonyms: 1-Iodoisoquinoline; 1-IODOISOQUINOLINE; 1-碘异喹啉

Database IDs

• CAS Number: 19658-77-6
• MDL Number: MFCD00234494
• PubChem SID: 162237436
• PubChem CID: 640964

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.70647
• LogD (pH = 7.4): 2.7065809
• Log P: 2.7065823
• Molar Refractivity: 53.4219 cm^3
• Polarizability: 22.003498 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-76 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C9H6IN

DETAILS

Sigma Aldrich - 720879

Packaging
1 g in glass bottle