4,7,8-trichloro-2-methylquinoline

• ChemBase ID: 816021
• Molecular Formular: C10H6Cl3N
• Molecular Mass: 246.52034
• Monoisotopic Mass: 244.95658224
• SMILES: c1(c(c2c(cc1)c(cc(n2)C)Cl)Cl)Cl
• Canonical SMILES: Cc1cc(Cl)c2c(n1)c(Cl)c(cc2)Cl
• InChI: InChI=1S/C10H6Cl3N/c1-5-4-8(12)6-2-3-7(11)9(13)10(6)14-5/h2-4H,1H3
• InChIKey: YWSNYNKOWMWXRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7,8-trichloro-2-methylquinoline
• IUPAC Traditional name: 4,7,8-trichloro-2-methylquinoline
• Synonyms: 2-METHYL-4,7,8-TRICHLOROQUINOLINE

Database IDs

• CAS Number: 108097-02-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0743055
• LogD (pH = 7.4): 4.0744033
• Log P: 4.0744047
• Molar Refractivity: 58.9852 cm^3
• Polarizability: 24.377514 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%