2-chloro-7-methoxyquinoline-3-carbaldehyde

• ChemBase ID: 40298
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 221.63972
• Monoisotopic Mass: 221.02435618
• SMILES: n1c(c(cc2c1cc(cc2)OC)C=O)Cl
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)C=O)Cl
• InChI: InChI=1S/C11H8ClNO2/c1-15-9-3-2-7-4-8(6-14)11(12)13-10(7)5-9/h2-6H,1H3
• InChIKey: WRXZCLBKDXISQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-7-methoxyquinoline-3-carbaldehyde
• IUPAC Traditional name: 2-chloro-7-methoxyquinoline-3-carbaldehyde
• Synonyms: 2-Chloro-7-methoxy-3-quinolinecarbaldehyde; 2-chloro-7-methoxyquinoline-3-carbaldehyde; 2-Chloro-7-methoxyquinoline-3-carboxaldehyde; 2-Chloro-7-methoxy-quinoline-3-carbaldehyde

Database IDs

• CAS Number: 68236-20-4
• MDL Number: MFCD02227048
• PubChem SID: 162045061
• PubChem CID: 2064010

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.509952
• LogD (pH = 7.4): 2.5099535
• Log P: 2.5099535
• Molar Refractivity: 58.8926 cm^3
• Polarizability: 23.292568 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198 °C; 196-198°C; 84 - 86°C
• Hydrophobicity(logP): 2.934

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%