2-chloro-3,7,8-trimethylquinoline

• ChemBase ID: 62463
• Molecular Formular: C12H12ClN
• Molecular Mass: 205.68338
• Monoisotopic Mass: 205.06582707
• SMILES: n1c2c(c(ccc2cc(c1Cl)C)C)C
• Canonical SMILES: Clc1nc2c(cc1C)ccc(c2C)C
• InChI: InChI=1S/C12H12ClN/c1-7-4-5-10-6-8(2)12(13)14-11(10)9(7)3/h4-6H,1-3H3
• InChIKey: PGOCMTMAHFLTKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3,7,8-trimethylquinoline
• IUPAC Traditional name: 2-chloro-3,7,8-trimethylquinoline
• Synonyms: 2-Chloro-3,7,8-trimethyl-quinoline; 2-CHLORO-3,7,8-TRIMETHYLQUINOLINE

Database IDs

• CAS Number: 919035-63-5
• MDL Number: MFCD09039887
• PubChem SID: 162028202
• PubChem CID: 17039785

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4953537
• LogD (pH = 7.4): 4.495386
• Log P: 4.4953866
• Molar Refractivity: 60.969 cm^3
• Polarizability: 24.187296 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%