ethyl 2,2-difluoro-2-(quinolin-6-yl)acetate

• ChemBase ID: 93098
• Molecular Formular: C13H11F2NO2
• Molecular Mass: 251.2287464
• Monoisotopic Mass: 251.07578504
• SMILES: n1cccc2cc(ccc12)C(F)(F)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(c1ccc2c(c1)cccn2)(F)F
• InChI: InChI=1S/C13H11F2NO2/c1-2-18-12(17)13(14,15)10-5-6-11-9(8-10)4-3-7-16-11/h3-8H,2H2,1H3
• InChIKey: JKSSVYBANQTVNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2-difluoro-2-(quinolin-6-yl)acetate
• IUPAC Traditional name: ethyl 2,2-difluoro-2-(quinolin-6-yl)acetate
• Synonyms: 6-[(Ethoxycarbonyl)difluoromethyl]quinoline; Ethyl difluoro(quinolin-6-yl)acetate

Database IDs

• CAS Number: 943541-40-0
• PubChem SID: 162079786
• PubChem CID: 28242385

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0074754
• LogD (pH = 7.4): 3.0389414
• Log P: 3.039359
• Molar Refractivity: 60.9234 cm^3
• Polarizability: 24.478392 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 135-145°C/0.5mm
• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant