methyl 2-(pentafluorophenyl)acetate

• ChemBase ID: 146313
• Molecular Formular: C9H5F5O2
• Molecular Mass: 240.126816
• Monoisotopic Mass: 240.0209705
• SMILES: COC(=O)Cc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: COC(=O)Cc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C9H5F5O2/c1-16-4(15)2-3-5(10)7(12)9(14)8(13)6(3)11/h2H2,1H3
• InChIKey: YCVCFIRVQLAKBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(pentafluorophenyl)acetate
• IUPAC Traditional name: methyl 2-(pentafluorophenyl)acetate
• Synonyms: Methyl 2,3,4,5,6-pentafluorophenylacetate; 2,3,4,5,6-五氟苯乙酸甲酯

Database IDs

• CAS Number: 145682-85-5
• MDL Number: MFCD00012230
• PubChem SID: 24858222; 162240511
• PubChem CID: 3563024

CALCULATED PROPERTIES

• Acid pKa: 17.469543
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.470398
• LogD (pH = 7.4): 2.470398
• Log P: 2.470398
• Molar Refractivity: 43.2167 cm^3
• Polarizability: 15.844932 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 195.8 °F; 91 °C
• Density: 1.47 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.43(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 99%
• Linear Formula: C6F5CH2CO2CH3

DETAILS

Sigma Aldrich - 301965

Packaging
1 g in glass bottle