2-chloro-7-fluoroquinoline-3-carbaldehyde

• ChemBase ID: 805153
• Molecular Formular: C10H5ClFNO
• Molecular Mass: 209.6042032
• Monoisotopic Mass: 209.00436969
• SMILES: c1(cc2c(cc1)cc(c(n2)Cl)C=O)F
• Canonical SMILES: O=Cc1cc2ccc(cc2nc1Cl)F
• InChI: InChI=1S/C10H5ClFNO/c11-10-7(5-14)3-6-1-2-8(12)4-9(6)13-10/h1-5H
• InChIKey: CZBARWPAXUPUFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-7-fluoroquinoline-3-carbaldehyde
• IUPAC Traditional name: 2-chloro-7-fluoroquinoline-3-carbaldehyde
• Synonyms: 2-CHLORO-7-FLUOROQUINOLINE-3-CARBOXALDEHYDE

Database IDs

• CAS Number: 745830-16-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8103263
• LogD (pH = 7.4): 2.8103266
• Log P: 2.8103266
• Molar Refractivity: 52.6458 cm^3
• Polarizability: 20.45066 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%