2-chloro-4,6,8-trimethylquinoline

• ChemBase ID: 62439
• Molecular Formular: C12H12ClN
• Molecular Mass: 205.68338
• Monoisotopic Mass: 205.06582707
• SMILES: c12c(c(cc(n1)Cl)C)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)cc(n2)Cl
• InChI: InChI=1S/C12H12ClN/c1-7-4-9(3)12-10(5-7)8(2)6-11(13)14-12/h4-6H,1-3H3
• InChIKey: QELGNYILIXTHBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4,6,8-trimethylquinoline
• IUPAC Traditional name: 2-chloro-4,6,8-trimethylquinoline
• Synonyms: 2-Chloro-4,6,8-trimethyl-quinoline

Database IDs

• CAS Number: 139719-24-7
• MDL Number: MFCD00760269
• PubChem SID: 162028178
• PubChem CID: 269159

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4953446
• LogD (pH = 7.4): 4.495386
• Log P: 4.4953866
• Molar Refractivity: 60.969 cm^3
• Polarizability: 24.186285 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 4.323

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%