5-bromoisoquinoline

• ChemBase ID: 64451
• Molecular Formular: C9H6BrN
• Molecular Mass: 208.05464
• Monoisotopic Mass: 206.9683612
• SMILES: c12c(Br)cccc1cncc2
• Canonical SMILES: Brc1cccc2c1ccnc2
• InChI: InChI=1S/C9H6BrN/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H
• InChIKey: CYJZJGYYTFQQBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromoisoquinoline
• IUPAC Traditional name: 5-bromoisoquinoline
• Synonyms: 5-Bromo-isoquinoline; 5-Bromoisoquinolin; 5-Bromoisoquinoline; 5-Bromoisoquinoline; 5-Bromoisoquinoline; 5-溴异喹啉

Database IDs

• CAS Number: 34784-04-8
• EC Number: 000-000-0
• MDL Number: MFCD01646405
• Beilstein Number: 114468
• PubChem SID: 24881493; 162030190
• PubChem CID: 736487

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5060437
• LogD (pH = 7.4): 2.513704
• Log P: 2.5138028
• Molar Refractivity: 47.9741 cm^3
• Polarizability: 19.608044 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Solid
• Melting Point: 75 - 77°C; 81-83°C; 81-83°C; 83-87 °C(lit.)
• Boiling Point: 95-97°C/0.1mm; 95-97°C/0.1mm
• Hydrophobicity(logP): 2.745

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C9H6BrN

DETAILS

Sigma Aldrich - 594261

Application
Starting material employed in palladium-catalyzed aminomethylation1 and amination2 reactions.
Packaging
1, 5 g in glass bottle