methyl 4-chloro-8-(trifluoromethyl)quinoline-2-carboxylate

• ChemBase ID: 291493
• Molecular Formular: C12H7ClF3NO2
• Molecular Mass: 289.6376896
• Monoisotopic Mass: 289.01174081
• SMILES: O=C(c1nc2c(C(F)(F)F)cccc2c(Cl)c1)OC
• Canonical SMILES: COC(=O)c1cc(Cl)c2c(n1)c(ccc2)C(F)(F)F
• InChI: InChI=1S/C12H7ClF3NO2/c1-19-11(18)9-5-8(13)6-3-2-4-7(10(6)17-9)12(14,15)16/h2-5H,1H3
• InChIKey: PDSWVGRWFMQPLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-8-(trifluoromethyl)quinoline-2-carboxylate
• IUPAC Traditional name: methyl 4-chloro-8-(trifluoromethyl)quinoline-2-carboxylate
• Synonyms: Methyl 4-chloro-8-(trifluoromethyl)quinoline-2-carboxylate

Database IDs

• CAS Number: 1133115-62-4
• MDL Number: MFCD11855877
• PubChem SID: 180677024
• PubChem CID: 46739207

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8021207
• LogD (pH = 7.4): 3.802121
• Log P: 3.802121
• Molar Refractivity: 62.4111 cm^3
• Polarizability: 24.435427 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%