ethyl 2-fluorobenzoate

• ChemBase ID: 8603
• Molecular Formular: C9H9FO2
• Molecular Mass: 168.1649632
• Monoisotopic Mass: 168.05865775
• SMILES: c1ccc(c(c1)C(=O)OCC)F
• Canonical SMILES: CCOC(=O)c1ccccc1F
• InChI: InChI=1S/C9H9FO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2H2,1H3
• InChIKey: RUWPGPOBTHOLHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-fluorobenzoate
• IUPAC Traditional name: ethyl 2-fluorobenzoate
• Synonyms: 2-Fluorobenzoic acid ethyl ester; Ethyl 2-fluorobenzoate; Ethyl 2-fluorobenzoate 98%; Ethyl 2-fluorobenzoate; ETHYL o-FLUOROBENZOATE; 2-氟苯甲酸乙酯

Database IDs

• CAS Number: 443-26-5
• EC Number: 207-134-0
• MDL Number: MFCD00039214
• Beilstein Number: 2084296
• PubChem SID: 160971910
• PubChem CID: 67953

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4762328
• LogD (pH = 7.4): 2.4762328
• Log P: 2.4762328
• Molar Refractivity: 43.0483 cm^3
• Polarizability: 16.288847 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115°C/30mm; 217-220°C; 217-220°C
• Density: 1.150
• Refractive Index: 1.4930

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false; 是

Product Information

• Purity: 97%; 98%; 98+%

DETAILS

MP Biomedicals - 05215179

MP Biomedicals Rare Chemical collection