butanoyl 2,3,4,5-tetrafluorobenzoate

• ChemBase ID: 286800
• Molecular Formular: C11H8F4O3
• Molecular Mass: 264.1730328
• Monoisotopic Mass: 264.040957
• SMILES: O=C(OC(=O)c1cc(F)c(F)c(F)c1F)CCC
• Canonical SMILES: CCCC(=O)OC(=O)c1cc(F)c(c(c1F)F)F
• InChI: InChI=1S/C11H8F4O3/c1-2-3-7(16)18-11(17)5-4-6(12)9(14)10(15)8(5)13/h4H,2-3H2,1H3
• InChIKey: MPIGKCZXQLXWQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butanoyl 2,3,4,5-tetrafluorobenzoate
• IUPAC Traditional name: butanoyl 2,3,4,5-tetrafluorobenzoate
• Synonyms: Ethyl 2,3,4,5-tetrafluorobenzoyl acetate

Database IDs

• CAS Number: 94695-50-8
• MDL Number: MFCD00523020
• PubChem SID: 180672331
• PubChem CID: 21646188

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4575672
• LogD (pH = 7.4): 3.4575672
• Log P: 3.4575672
• Molar Refractivity: 52.846 cm^3
• Polarizability: 19.624207 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%