ethyl 3-fluorobenzoate

• ChemBase ID: 8604
• Molecular Formular: C9H9FO2
• Molecular Mass: 168.1649632
• Monoisotopic Mass: 168.05865775
• SMILES: c1cc(cc(c1)C(=O)OCC)F
• Canonical SMILES: CCOC(=O)c1cccc(c1)F
• InChI: InChI=1S/C9H9FO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
• InChIKey: SMMIKBXLEWTSJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-fluorobenzoate
• IUPAC Traditional name: ethyl 3-fluorobenzoate
• Synonyms: Ethyl 3-fluorobenzoate; ETHYL m-FLUOROBENZOATE; Ethyl 3-fluorobenzoate; 3-Fluorobenzoic acid ethyl ester; Ethyl 3-fluorobenzoate 98%; 3-氟苯甲酸乙酯

Database IDs

• CAS Number: 451-02-5
• EC Number: 207-191-1
• MDL Number: MFCD00000336
• Beilstein Number: 2045876
• PubChem SID: 24857112; 160971911
• PubChem CID: 67975

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: 16.287544 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 208°C; 209°C; 94-95 °C/16 mmHg(lit.); 94-95°C/16 mm Hg
• Flash Point: 179.6 °F; 82 °C; 82°C; 82°C(179°F)
• Density: 1.136; 1.136 g/mL at 25 °C(lit.)
• Refractive Index: 1.485; 1.4850; n20/D 1.485(lit.)

Safety Information

• Storage Warning: Flammable; IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 98%; 98+%
• Linear Formula: FC6H4CO2C2H5

DETAILS

MP Biomedicals - 05208885

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 283517

Packaging
10 g in glass bottle