6-chloro-7-methylquinoline

• ChemBase ID: 164440
• Molecular Formular: C10H8ClN
• Molecular Mass: 177.63022
• Monoisotopic Mass: 177.03452694
• SMILES: c1nc2c(cc1)cc(c(c2)C)Cl
• Canonical SMILES: Clc1cc2cccnc2cc1C
• InChI: InChI=1S/C10H8ClN/c1-7-5-10-8(6-9(7)11)3-2-4-12-10/h2-6H,1H3
• InChIKey: NIRLXILGYDMNCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-7-methylquinoline
• IUPAC Traditional name: 6-chloro-7-methylquinoline
• Synonyms: 6-Chloro-7-methylquinoline

Database IDs

• CAS Number: 86984-27-2
• PubChem SID: 162258575
• PubChem CID: 4525304

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2334814
• LogD (pH = 7.4): 3.2481756
• Log P: 3.2483666
• Molar Refractivity: 49.8253 cm^3
• Polarizability: 20.593544 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: White Crystalline Solid
• Melting Point: 80-83°C