4-chloro-6-methoxyquinoline

• ChemBase ID: 58666
• Molecular Formular: C10H8ClNO
• Molecular Mass: 193.62962
• Monoisotopic Mass: 193.02944156
• SMILES: c1(ccc2c(c1)c(ccn2)Cl)OC
• Canonical SMILES: COc1ccc2c(c1)c(Cl)ccn2
• InChI: InChI=1S/C10H8ClNO/c1-13-7-2-3-10-8(6-7)9(11)4-5-12-10/h2-6H,1H3
• InChIKey: BEOVBLPXVFICSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methoxyquinoline
• IUPAC Traditional name: 4-chloro-6-methoxyquinoline
• Synonyms: 4-Chloro-6-methoxyquinoline

Database IDs

• CAS Number: 4295/4/9; 4295-04-9
• MDL Number: MFCD00024007
• PubChem SID: 162063429
• PubChem CID: 228348

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5728948
• LogD (pH = 7.4): 2.5772185
• Log P: 2.5772738
• Molar Refractivity: 51.2473 cm^3
• Polarizability: 21.33125 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.691

Safety Information

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

Product Information

• Purity: 95+%; 96%; 98%