2-chloroquinoline-7-carbaldehyde

• ChemBase ID: 795965
• Molecular Formular: C10H6ClNO
• Molecular Mass: 191.61374
• Monoisotopic Mass: 191.0137915
• SMILES: c1(cc2c(cc1)ccc(n2)Cl)C=O
• Canonical SMILES: O=Cc1ccc2c(c1)nc(cc2)Cl
• InChI: InChI=1S/C10H6ClNO/c11-10-4-3-8-2-1-7(6-13)5-9(8)12-10/h1-6H
• InChIKey: NHIUTINUVPIBPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroquinoline-7-carbaldehyde
• IUPAC Traditional name: 2-chloroquinoline-7-carbaldehyde
• Synonyms: 2-chloroquinoline-7-carbaldehyde

Database IDs

• CAS Number: 863549-06-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6676245
• LogD (pH = 7.4): 2.6676247
• Log P: 2.6676247
• Molar Refractivity: 52.4294 cm^3
• Polarizability: 20.763508 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%