4-chloro-6-methyl-2-(trichloromethyl)quinoline

• ChemBase ID: 87853
• Molecular Formular: C11H7Cl4N
• Molecular Mass: 294.99198
• Monoisotopic Mass: 292.93325995
• SMILES: n1c(cc(c2cc(ccc12)C)Cl)C(Cl)(Cl)Cl
• Canonical SMILES: Cc1ccc2c(c1)c(Cl)cc(n2)C(Cl)(Cl)Cl
• InChI: InChI=1S/C11H7Cl4N/c1-6-2-3-9-7(4-6)8(12)5-10(16-9)11(13,14)15/h2-5H,1H3
• InChIKey: GERDLAGWORVXDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methyl-2-(trichloromethyl)quinoline
• IUPAC Traditional name: 4-chloro-6-methyl-2-(trichloromethyl)quinoline
• Synonyms: 4-CHLORO-6-METHYL-2-TRICHLOROMETHYL-QUINOLINE; 4-Chloro-6-methyl-2-(trichloromethyl)quinoline

Database IDs

• CAS Number: 93600-19-2
• MDL Number: MFCD00272423
• PubChem SID: 162074893
• PubChem CID: 17039580

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.1320786
• LogD (pH = 7.4): 5.1321244
• Log P: 5.132125
• Molar Refractivity: 69.9314 cm^3
• Polarizability: 27.955738 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%