butyl 2,2,3,3,3-pentafluoropropanoate

• ChemBase ID: 97030
• Molecular Formular: C7H9F5O2
• Molecular Mass: 220.137176
• Monoisotopic Mass: 220.05227063
• SMILES: O(C(=O)C(F)(F)C(F)(F)F)CCCC
• Canonical SMILES: CCCCOC(=O)C(C(F)(F)F)(F)F
• InChI: InChI=1S/C7H9F5O2/c1-2-3-4-14-5(13)6(8,9)7(10,11)12/h2-4H2,1H3
• InChIKey: DUTTZBRMOIAYKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2,2,3,3,3-pentafluoropropanoate
• IUPAC Traditional name: butyl 2,2,3,3,3-pentafluoropropanoate
• Synonyms: n-Butyl pentafluoropropionate 98%

Database IDs

• MDL Number: MFCD02093312
• PubChem SID: 162083658
• PubChem CID: 526448

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0794187
• LogD (pH = 7.4): 3.0794187
• Log P: 3.0794187
• Molar Refractivity: 36.9646 cm^3
• Polarizability: 13.966751 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116-117°C

Safety Information

• Storage Warning: Irritant