ethyl 2,2-difluoro-3-hydroxypentanoate

• ChemBase ID: 290427
• Molecular Formular: C7H12F2O3
• Molecular Mass: 182.1651864
• Monoisotopic Mass: 182.07545068
• SMILES: CCC(O)C(F)(F)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(CC)O)(F)F
• InChI: InChI=1S/C7H12F2O3/c1-3-5(10)7(8,9)6(11)12-4-2/h5,10H,3-4H2,1-2H3
• InChIKey: ZSYORKWIMLXNSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2-difluoro-3-hydroxypentanoate
• IUPAC Traditional name: ethyl 2,2-difluoro-3-hydroxypentanoate
• Synonyms: Ethyl 2,2-difluoro-3-hydroxypentanoate

Database IDs

• CAS Number: 1092693-68-9
• MDL Number: MFCD16662881
• PubChem SID: 180675958
• PubChem CID: 59863825

CALCULATED PROPERTIES

• Acid pKa: 12.35324
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4062268
• LogD (pH = 7.4): 1.406222
• Log P: 1.4062269
• Molar Refractivity: 37.6246 cm^3
• Polarizability: 14.749456 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%