8-bromoisoquinoline

• ChemBase ID: 64525
• Molecular Formular: C9H6BrN
• Molecular Mass: 208.05464
• Monoisotopic Mass: 206.9683612
• SMILES: c12c(Br)cccc1ccnc2
• Canonical SMILES: Brc1cccc2c1cncc2
• InChI: InChI=1S/C9H6BrN/c10-9-3-1-2-7-4-5-11-6-8(7)9/h1-6H
• InChIKey: DPRIHFQFWWCIGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromoisoquinoline
• IUPAC Traditional name: 8-bromoisoquinoline
• Synonyms: 8-Bromoisoquinoline; 8-Bromoisoquinoline 95%

Database IDs

• CAS Number: 63927-22-0
• MDL Number: MFCD04973298
• PubChem SID: 162030264
• PubChem CID: 9859134

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4747896
• LogD (pH = 7.4): 2.5132837
• Log P: 2.5138028
• Molar Refractivity: 47.9741 cm^3
• Polarizability: 19.607733 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-78°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%