ethyl 2,2-difluoro-2-(pyridin-2-yl)acetate

• ChemBase ID: 96776
• Molecular Formular: C9H9F2NO2
• Molecular Mass: 201.1700664
• Monoisotopic Mass: 201.06013497
• SMILES: n1c(cccc1)C(F)(F)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(c1ccccn1)(F)F
• InChI: InChI=1S/C9H9F2NO2/c1-2-14-8(13)9(10,11)7-5-3-4-6-12-7/h3-6H,2H2,1H3
• InChIKey: AHLZMMPDDACOQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2-difluoro-2-(pyridin-2-yl)acetate
• IUPAC Traditional name: ethyl 2,2-difluoro-2-(pyridin-2-yl)acetate
• Synonyms: Ethyl difluoro(pyridin-2-yl)acetate; ETHYL 2,2-DIFLUORO-2-(2-PYRIDYL)ACETATE

Database IDs

• CAS Number: 267876-28-8
• MDL Number: MFCD06858718
• PubChem SID: 162083425
• PubChem CID: 10631894

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.049672
• LogD (pH = 7.4): 2.0498798
• Log P: 2.0498824
• Molar Refractivity: 44.4732 cm^3
• Polarizability: 17.159056 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 79.5°C/0.5mm
• Flash Point: >100°C

Safety Information

• Storage Warning: Flammable

Product Information

• Purity: 98%