butyl 2,2-difluorocyclopropane-1-carboxylate

• ChemBase ID: 289353
• Molecular Formular: C8H12F2O2
• Molecular Mass: 178.1764864
• Monoisotopic Mass: 178.08053606
• SMILES: O=C(C1C(F)(F)C1)OCCCC
• Canonical SMILES: CCCCOC(=O)C1CC1(F)F
• InChI: InChI=1S/C8H12F2O2/c1-2-3-4-12-7(11)6-5-8(6,9)10/h6H,2-5H2,1H3
• InChIKey: JHIWVOJDXOSYLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2,2-difluorocyclopropane-1-carboxylate
• IUPAC Traditional name: butyl 2,2-difluorocyclopropane-1-carboxylate
• Synonyms: Butyl 2,2-difluorocyclopropanecarboxylate

Database IDs

• CAS Number: 260352-79-2
• MDL Number: MFCD06797747
• PubChem SID: 180674884
• PubChem CID: 2761400

CALCULATED PROPERTIES

• Acid pKa: 16.164446
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8977087
• LogD (pH = 7.4): 1.8977087
• Log P: 1.8977087
• Molar Refractivity: 39.017 cm^3
• Polarizability: 15.13149 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%