2-chloro-7-methoxy-4-methylquinoline

• ChemBase ID: 229229
• Molecular Formular: C11H10ClNO
• Molecular Mass: 207.6562
• Monoisotopic Mass: 207.04509163
• SMILES: c12nc(cc(c1ccc(c2)OC)C)Cl
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C)Cl
• InChI: InChI=1S/C11H10ClNO/c1-7-5-11(12)13-10-6-8(14-2)3-4-9(7)10/h3-6H,1-2H3
• InChIKey: SMJPQHMCVFWKMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-7-methoxy-4-methylquinoline
• IUPAC Traditional name: 2-chloro-7-methoxy-4-methylquinoline
• Synonyms: 2-chloro-7-methoxy-4-methylquinoline; 2-Chloro-7-methoxy-4-methyl-quinoline; 2-Chloro-7-methoxy-4-methylquinoline; 2-氯-7-甲氧基-4-甲基喹啉

Database IDs

• CAS Number: 97892-67-6
• MDL Number: MFCD00711757
• PubChem SID: 164285139
• PubChem CID: 732214

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3107977
• LogD (pH = 7.4): 3.3108716
• Log P: 3.3108726
• Molar Refractivity: 57.3498 cm^3
• Polarizability: 23.148695 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C; 111-113°C
• Hydrophobicity(logP): 3.573

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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%; 97%