4-chloro-7-methoxyquinoline

• ChemBase ID: 92044
• Molecular Formular: C10H8ClNO
• Molecular Mass: 193.62962
• Monoisotopic Mass: 193.02944156
• SMILES: n1ccc(c2ccc(cc12)OC)Cl
• Canonical SMILES: COc1ccc2c(c1)nccc2Cl
• InChI: InChI=1S/C10H8ClNO/c1-13-7-2-3-8-9(11)4-5-12-10(8)6-7/h2-6H,1H3
• InChIKey: UKTYNFPTZDSBLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-7-methoxyquinoline
• IUPAC Traditional name: 4-chloro-7-methoxyquinoline
• Synonyms: 4-Chloro-7-methoxyquinoline

Database IDs

• CAS Number: 68500-37-8
• MDL Number: MFCD06659036
• PubChem SID: 162078742
• PubChem CID: 10607829

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.569328
• LogD (pH = 7.4): 2.5771728
• Log P: 2.5772738
• Molar Refractivity: 51.2473 cm^3
• Polarizability: 21.33288 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-77°C
• Hydrophobicity(logP): 3.074

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 98%