pentafluorobenzoyl 2,3,4,5,6-pentafluorobenzoate

• ChemBase ID: 158082
• Molecular Formular: C14F10O3
• Molecular Mass: 406.132032
• Monoisotopic Mass: 405.96877606
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)C(=O)OC(=O)c1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: O=C(c1c(F)c(F)c(c(c1F)F)F)OC(=O)c1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C14F10O3/c15-3-1(4(16)8(20)11(23)7(3)19)13(25)27-14(26)2-5(17)9(21)12(24)10(22)6(2)18
• InChIKey: BGCIWPHADHBSOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorobenzoyl 2,3,4,5,6-pentafluorobenzoate
• IUPAC Traditional name: pentafluorobenzoyl 2,3,4,5,6-pentafluorobenzoate
• Synonyms: 2,3,4,5,6-Pentafluorobenzoic anhydride; 2,3,4,5,6-五氟苯甲酸酐

Database IDs

• CAS Number: 15989-99-8
• MDL Number: MFCD01863747
• Beilstein Number: 3114439
• PubChem SID: 162252218; 24845268
• PubChem CID: 189034

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.222849
• LogD (pH = 7.4): 5.222849
• Log P: 5.222849
• Molar Refractivity: 65.587 cm^3
• Polarizability: 23.316591 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 66-70 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0%; ≥98.0% (GC)
• Quality: for GC-MS derivatization
• Empirical Formula (Hill Notation): C14F10O3

DETAILS

Sigma Aldrich - 02379

Other Notes
Derivatizing reagent for lipids1