ethyl 3-cyclopropyl-2,2-difluoropropanoate

• ChemBase ID: 236394
• Molecular Formular: C8H12F2O2
• Molecular Mass: 178.1764864
• Monoisotopic Mass: 178.08053606
• SMILES: C(C(=O)OCC)(CC1CC1)(F)F
• Canonical SMILES: CCOC(=O)C(CC1CC1)(F)F
• InChI: InChI=1S/C8H12F2O2/c1-2-12-7(11)8(9,10)5-6-3-4-6/h6H,2-5H2,1H3
• InChIKey: GKQCAZRAOOHGOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-cyclopropyl-2,2-difluoropropanoate
• IUPAC Traditional name: ethyl 3-cyclopropyl-2,2-difluoropropanoate
• Synonyms: ethyl 3-cyclopropyl-2,2-difluoropropanoate

Database IDs

• MDL Number: MFCD21363155
• PubChem SID: 164292304
• PubChem CID: 50997080

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0757222
• LogD (pH = 7.4): 2.0757222
• Log P: 2.0757222
• Molar Refractivity: 39.1199 cm^3
• Polarizability: 15.133303 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.509

Product Information

• Purity: 95%