6-(bromomethyl)-4-chloro-2-(trifluoromethyl)quinoline

• ChemBase ID: 8014
• Molecular Formular: C11H6BrClF3N
• Molecular Mass: 324.5242496
• Monoisotopic Mass: 322.93242354
• SMILES: c1(ccc2c(c1)c(cc(n2)C(F)(F)F)Cl)CBr
• Canonical SMILES: BrCc1ccc2c(c1)c(Cl)cc(n2)C(F)(F)F
• InChI: InChI=1S/C11H6BrClF3N/c12-5-6-1-2-9-7(3-6)8(13)4-10(17-9)11(14,15)16/h1-4H,5H2
• InChIKey: SJBKLFYWXYFAGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(bromomethyl)-4-chloro-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 6-(bromomethyl)-4-chloro-2-(trifluoromethyl)quinoline
• Synonyms: 6-(bromomethyl)-4-chloro-2-(trifluoromethyl)quinoline; 6-(Bromomethyl)-4-chloro-2-(trifluoromethyl)quinoline 95%; 6-(Bromomethyl)-4-chloro-2-(trifluoromethyl)-quinoline

Database IDs

• CAS Number: 123637-51-4
• MDL Number: MFCD00153079
• PubChem SID: 160971321
• PubChem CID: 2736346

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7713804
• LogD (pH = 7.4): 4.7713814
• Log P: 4.7713814
• Molar Refractivity: 63.2362 cm^3
• Polarizability: 24.64896 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-124°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%