5-chloroquinoline-8-carbaldehyde

• ChemBase ID: 274026
• Molecular Formular: C10H6ClNO
• Molecular Mass: 191.61374
• Monoisotopic Mass: 191.0137915
• SMILES: c12c(c(ccc1C=O)Cl)cccn2
• Canonical SMILES: O=Cc1ccc(c2c1nccc2)Cl
• InChI: InChI=1S/C10H6ClNO/c11-9-4-3-7(6-13)10-8(9)2-1-5-12-10/h1-6H
• InChIKey: OEPSEQPKHWYRFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloroquinoline-8-carbaldehyde
• IUPAC Traditional name: 5-chloroquinoline-8-carbaldehyde
• Synonyms: 5-chloroquinoline-8-carbaldehyde

Database IDs

• MDL Number: MFCD15526829
• PubChem SID: 164329936
• PubChem CID: 53418483

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.447
• LogD (pH = 7.4): 2.4474418
• Log P: 2.4474475
• Molar Refractivity: 51.3681 cm^3
• Polarizability: 20.714083 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 2.572

Product Information

• Purity: 95%