ethyl 2,3,4,5-tetrafluorobenzoate

• ChemBase ID: 99777
• Molecular Formular: C9H6F4O2
• Molecular Mass: 222.1363528
• Monoisotopic Mass: 222.03039231
• SMILES: Fc1c(cc(c(c1F)F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(F)c(c(c1F)F)F
• InChI: InChI=1S/C9H6F4O2/c1-2-15-9(14)4-3-5(10)7(12)8(13)6(4)11/h3H,2H2,1H3
• InChIKey: SBHMXBYMQZRRLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,3,4,5-tetrafluorobenzoate
• IUPAC Traditional name: ethyl 2,3,4,5-tetrafluorobenzoate
• Synonyms: Ethyl 2,3,4,5-tetrafluorobenzoate; 2,3,4,5-Tetrafluorobenzoic acid ethyl ester; Ethyl 2,3,4,5-tetrafluorobenzoate; 2,3,4,5-四氟苯甲酸乙酯

Database IDs

• CAS Number: 122894-73-9
• MDL Number: MFCD02094158
• PubChem SID: 162086025
• PubChem CID: 2774395

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9043386
• LogD (pH = 7.4): 2.9043386
• Log P: 2.9043386
• Molar Refractivity: 43.6975 cm^3
• Polarizability: 15.862129 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 238-239°C
• Flash Point: 95°C
• Density: 1.382
• Refractive Index: 1.444; 1.4440

Safety Information

• Storage Warning: Irritant/Moisture Sensitive/Store under Argon
• TSCA Listed: 否

Product Information

• Purity: 98%