1-bromoisoquinoline

• ChemBase ID: 90200
• Molecular Formular: C9H6BrN
• Molecular Mass: 208.05464
• Monoisotopic Mass: 206.9683612
• SMILES: n1ccc2c(c1Br)cccc2
• Canonical SMILES: Brc1nccc2c1cccc2
• InChI: InChI=1S/C9H6BrN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H
• InChIKey: YWWZASFPWWPUBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromoisoquinoline
• IUPAC Traditional name: 1-bromoisoquinoline
• Synonyms: 1-Bromoisoquinoline; 1-Bromoisoquinoline; 1-溴异喹啉

Database IDs

• CAS Number: 1532-71-4
• MDL Number: MFCD00234478
• PubChem SID: 162077038
• PubChem CID: 640963

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7192414
• LogD (pH = 7.4): 2.7193236
• Log P: 2.7193248
• Molar Refractivity: 48.8163 cm^3
• Polarizability: 19.66428 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-47 °C

Safety Information

• Storage Warning: Toxic/Harmful
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-41
• Safety Statements: 26-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C9H6BrN

DETAILS

Sigma Aldrich - 716510

Packaging
1 g in glass bottle