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

• ChemBase ID: 9761
• Molecular Formular: C9H5F5O2
• Molecular Mass: 240.126816
• Monoisotopic Mass: 240.0209705
• SMILES: O(CC)C(=O)c1c(F)c(F)c(F)c(F)c1F
• Canonical SMILES: CCOC(=O)c1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C9H5F5O2/c1-2-16-9(15)3-4(10)6(12)8(14)7(13)5(3)11/h2H2,1H3
• InChIKey: DFUDMSIRGGTHGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,3,4,5,6-pentafluorobenzoate
• IUPAC Traditional name: ethyl 2,3,4,5,6-pentafluorobenzoate
• Synonyms: Ethyl pentafluorobenzoate; Ethyl pentafluorobenzoate; Pentafluorobenzoic acid ethyl ester; Ethyl pentafluorobenzoate 98%; 五氟苯甲酸乙酯

Database IDs

• CAS Number: 4522-93-4
• EC Number: 224-854-0
• MDL Number: MFCD00039211
• Beilstein Number: 2054770
• PubChem SID: 160973068; 24869299
• PubChem CID: 78283

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0470405
• LogD (pH = 7.4): 3.0470405
• Log P: 3.0470405
• Molar Refractivity: 43.9139 cm^3
• Polarizability: 15.827071 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112-114°C; 113 °C(lit.); 113°C; 190-192°C
• Flash Point: 177.8 °F; 80°C; 80°C(176°F); 81 °C
• Density: 1.431; 1.431 g/mL at 25 °C(lit.)
• Refractive Index: 1.4280; 1.4326; n20/D 1.428(lit.)

Safety Information

• Storage Warning: Flammable; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; 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: 98%
• Linear Formula: C6F5CO2C2H5