pentafluorophenyl acetate

• ChemBase ID: 143644
• Molecular Formular: C8H3F5O2
• Molecular Mass: 226.100236
• Monoisotopic Mass: 226.00532044
• SMILES: CC(=O)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: CC(=O)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C8H3F5O2/c1-2(14)15-8-6(12)4(10)3(9)5(11)7(8)13/h1H3
• InChIKey: ZXTVBLZVILLKPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl acetate
• IUPAC Traditional name: pentafluorophenyl acetate
• Synonyms: Acetic acid pentafluorophenyl ester; Pentafluorophenyl acetate

Database IDs

• CAS Number: 19220-93-0
• EC Number: 242-891-0
• MDL Number: MFCD00015552
• Beilstein Number: 1985849
• PubChem SID: 24898997; 24869670; 162237862
• PubChem CID: 87968

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2940164
• LogD (pH = 7.4): 2.2940164
• Log P: 2.2940164
• Molar Refractivity: 38.2724 cm^3
• Polarizability: 14.101785 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-30 °C
• Boiling Point: 59-60 °C/12 mmHg

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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); ≥99.0% (GC)
• Grade: puriss.
• Empirical Formula (Hill Notation): C8H3F5O2

DETAILS

Sigma Aldrich - 46026

Other Notes
Highly reactive reagent for the acetylation of N and O functions under mild conditions, with outstanding selectivity toward the former1