5-bromoquinoline-8-carbaldehyde

• ChemBase ID: 87630
• Molecular Formular: C10H6BrNO
• Molecular Mass: 236.06474
• Monoisotopic Mass: 234.96327582
• SMILES: n1cccc2c(ccc(c12)C=O)Br
• Canonical SMILES: O=Cc1ccc(c2c1nccc2)Br
• InChI: InChI=1S/C10H6BrNO/c11-9-4-3-7(6-13)10-8(9)2-1-5-12-10/h1-6H
• InChIKey: NPLPBRIDHFAGPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromoquinoline-8-carbaldehyde
• IUPAC Traditional name: 5-bromoquinoline-8-carbaldehyde
• Synonyms: 5-Bromo-8-formylquinoline; 5-Bromoquinoline-8-carboxaldehyde; 5-bromoquinoline-8-carbaldehyde

Database IDs

• CAS Number: 885267-41-4
• MDL Number: MFCD08064042
• PubChem SID: 162074670
• PubChem CID: 16414243

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6117105
• LogD (pH = 7.4): 2.61215
• Log P: 2.6121554
• Molar Refractivity: 54.1861 cm^3
• Polarizability: 21.550926 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.722

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon

Product Information

• Purity: 95%; 98%