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

• ChemBase ID: 8781
• Molecular Formular: C8H3F5O2
• Molecular Mass: 226.100236
• Monoisotopic Mass: 226.00532044
• SMILES: c1(c(c(c(c(c1F)C(=O)OC)F)F)F)F
• Canonical SMILES: COC(=O)c1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C8H3F5O2/c1-15-8(14)2-3(9)5(11)7(13)6(12)4(2)10/h1H3
• InChIKey: UXJRQNXHCZKHRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3,4,5,6-pentafluorobenzoate
• IUPAC Traditional name: methyl 2,3,4,5,6-pentafluorobenzoate
• Synonyms: Methyl pentafluorobenzoate; methyl 2,3,4,5,6-pentafluorobenzoate; Methyl pentafluorobenzoate; Methyl pentafluorobenzoate; Methyl perfluorobenzoate 99%; 五氟苯甲酸甲酯

Database IDs

• CAS Number: 36629-42-2
• MDL Number: MFCD00012172
• PubChem SID: 160972088; 24858294
• PubChem CID: 606853

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6902325
• LogD (pH = 7.4): 2.6902325
• Log P: 2.6902325
• Molar Refractivity: 39.1653 cm^3
• Polarizability: 14.098055 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 87-88°C/20mm
• Flash Point: 172.4 °F; 78 °C; 78°C
• Density: 1.532; 1.532 g/mL at 25 °C(lit.)
• Refractive Index: 1.431; n20/D 1.431(lit.)
• Hydrophobicity(logP): 1.876

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• 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: 95%; 97%; 99%
• Linear Formula: C6F5CO2CH3

DETAILS

Sigma Aldrich - 303070

Packaging
5 g in glass bottle