6-chloroquinoline-4-carbaldehyde

• ChemBase ID: 114678
• Molecular Formular: C10H6ClNO
• Molecular Mass: 191.61374
• Monoisotopic Mass: 191.0137915
• SMILES: c12c(nccc2C=O)ccc(c1)Cl
• Canonical SMILES: O=Cc1ccnc2c1cc(Cl)cc2
• InChI: InChI=1S/C10H6ClNO/c11-8-1-2-10-9(5-8)7(6-13)3-4-12-10/h1-6H
• InChIKey: CBKMCVSSHQYURY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloroquinoline-4-carbaldehyde
• IUPAC Traditional name: 6-chloroquinoline-4-carbaldehyde
• Synonyms: 6-chloroquinoline-4-carbaldehyde

Database IDs

• CAS Number: 482583-75-5
• MDL Number: MFCD06824376
• PubChem SID: 162099942
• PubChem CID: 3146031

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4473794
• LogD (pH = 7.4): 2.4474466
• Log P: 2.4474475
• Molar Refractivity: 51.3681 cm^3
• Polarizability: 20.701965 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.662

Product Information

• Purity: 95+%