ethyl 2,3,4-trifluorobenzoate

• ChemBase ID: 99765
• Molecular Formular: C9H7F3O2
• Molecular Mass: 204.1458896
• Monoisotopic Mass: 204.03981412
• SMILES: O(C(=O)c1c(c(c(cc1)F)F)F)CC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1F)F)F
• InChI: InChI=1S/C9H7F3O2/c1-2-14-9(13)5-3-4-6(10)8(12)7(5)11/h3-4H,2H2,1H3
• InChIKey: MLANUBGYWOMWLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,3,4-trifluorobenzoate
• IUPAC Traditional name: ethyl 2,3,4-trifluorobenzoate
• Synonyms: Ethyl 2,3,4-trifluorobenzoate

Database IDs

• MDL Number: MFCD06204408
• PubChem SID: 162086014
• PubChem CID: 594559

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7616365
• LogD (pH = 7.4): 2.7616365
• Log P: 2.7616365
• Molar Refractivity: 43.4811 cm^3
• Polarizability: 15.94296 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 205-207°C

Safety Information

• Storage Warning: Irritant