4-chloro-8-methoxy-2-methylquinoline

• ChemBase ID: 10998
• Molecular Formular: C11H10ClNO
• Molecular Mass: 207.6562
• Monoisotopic Mass: 207.04509163
• SMILES: c12c(c(cc(n1)C)Cl)cccc2OC
• Canonical SMILES: COc1cccc2c1nc(C)cc2Cl
• InChI: InChI=1S/C11H10ClNO/c1-7-6-9(12)8-4-3-5-10(14-2)11(8)13-7/h3-6H,1-2H3
• InChIKey: RHSCPZBPNUZBOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-8-methoxy-2-methylquinoline
• IUPAC Traditional name: 4-chloro-8-methoxy-2-methylquinoline
• Synonyms: 4-Chloro-8-methoxyquinaldine; 4-Chloro-8-methoxy-2-methylquinoline; 4-Chloro-8-methoxy-2-methylquinoline; 4-氯-8-甲氧基-2-甲基喹啉

Database IDs

• CAS Number: 64951-58-2
• MDL Number: MFCD00272401
• PubChem SID: 160974305
• PubChem CID: 807583

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7083406
• LogD (pH = 7.4): 2.7086403
• Log P: 2.7086442
• Molar Refractivity: 55.8388 cm^3
• Polarizability: 23.101332 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-93°C
• Hydrophobicity(logP): 3.573

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%