3-bromoisoquinoline

• ChemBase ID: 64569
• Molecular Formular: C9H6BrN
• Molecular Mass: 208.05464
• Monoisotopic Mass: 206.9683612
• SMILES: n1c(cc2c(c1)cccc2)Br
• Canonical SMILES: Brc1ncc2c(c1)cccc2
• InChI: InChI=1S/C9H6BrN/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H
• InChIKey: ZWJYXJDEDLXUHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromoisoquinoline
• IUPAC Traditional name: 3-bromoisoquinoline
• Synonyms: 3-Bromoisoquinoline

Database IDs

• CAS Number: 34784-02-6
• MDL Number: MFCD00234479
• PubChem SID: 162030308
• PubChem CID: 640969

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.71927
• LogD (pH = 7.4): 2.719324
• Log P: 2.7193248
• Molar Refractivity: 48.8163 cm^3
• Polarizability: 19.661007 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%