2,6-dichloroquinoline-3-carbaldehyde

• ChemBase ID: 76099
• Molecular Formular: C10H5Cl2NO
• Molecular Mass: 226.0588
• Monoisotopic Mass: 224.97481915
• SMILES: n1c(c(cc2cc(ccc12)Cl)C=O)Cl
• Canonical SMILES: O=Cc1cc2cc(Cl)ccc2nc1Cl
• InChI: InChI=1S/C10H5Cl2NO/c11-8-1-2-9-6(4-8)3-7(5-14)10(12)13-9/h1-5H
• InChIKey: WZUNMOMEOMPYKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloroquinoline-3-carbaldehyde
• IUPAC Traditional name: 2,6-dichloroquinoline-3-carbaldehyde
• Synonyms: 2,6-Dichloro-3-formylquinoline; 2,6-Dichloroquinoline-3-carboxaldehyde

Database IDs

• CAS Number: 73568-41-9
• MDL Number: MFCD06202347
• PubChem SID: 162041015
• PubChem CID: 4738515

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2716694
• LogD (pH = 7.4): 3.2716694
• Log P: 3.2716694
• Molar Refractivity: 57.2342 cm^3
• Polarizability: 22.64752 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-192(dec.)°C

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under Argon

Product Information

• Purity: 98%