8-chloroquinoline-2-carbaldehyde

• ChemBase ID: 17114
• Molecular Formular: C10H6ClNO
• Molecular Mass: 191.61374
• Monoisotopic Mass: 191.0137915
• SMILES: c12c(ccc(n1)C=O)cccc2Cl
• Canonical SMILES: O=Cc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C10H6ClNO/c11-9-3-1-2-7-4-5-8(6-13)12-10(7)9/h1-6H
• InChIKey: RQWZBYLWUUPXJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloroquinoline-2-carbaldehyde
• IUPAC Traditional name: 8-chloroquinoline-2-carbaldehyde
• Synonyms: 8-chloroquinoline-2-carbaldehyde; 8-Chloro-quinoline-2-carbaldehyde

Database IDs

• CAS Number: 59394-28-4
• MDL Number: MFCD06407641
• PubChem SID: 160980421
• PubChem CID: 1548874

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.12196
• LogD (pH = 7.4): 3.1219902
• Log P: 3.1219907
• Molar Refractivity: 50.9829 cm^3
• Polarizability: 20.73063 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