8-bromoquinoline-4-carbaldehyde

• ChemBase ID: 52794
• Molecular Formular: C10H6BrNO
• Molecular Mass: 236.06474
• Monoisotopic Mass: 234.96327582
• SMILES: c1cc(c2c(c1)c(ccn2)C=O)Br
• Canonical SMILES: O=Cc1ccnc2c1cccc2Br
• InChI: InChI=1S/C10H6BrNO/c11-9-3-1-2-8-7(6-13)4-5-12-10(8)9/h1-6H
• InChIKey: JRKLRIAIMIKGHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromoquinoline-4-carbaldehyde
• IUPAC Traditional name: 8-bromoquinoline-4-carbaldehyde
• Synonyms: 8-Bromoquinoline-4-carbaldehyde

Database IDs

• CAS Number: 898391-87-2
• MDL Number: MFCD06824368
• PubChem SID: 162057557
• PubChem CID: 46835719

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6121264
• LogD (pH = 7.4): 2.612155
• Log P: 2.6121554
• Molar Refractivity: 54.1861 cm^3
• Polarizability: 21.55673 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%