ethyl 4-fluorobenzoate

• ChemBase ID: 8605
• Molecular Formular: C9H9FO2
• Molecular Mass: 168.1649632
• Monoisotopic Mass: 168.05865775
• SMILES: c1c(ccc(c1)C(=O)OCC)F
• Canonical SMILES: CCOC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C9H9FO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
• InChIKey: UMPRJGKLMUDRHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-fluorobenzoate
• IUPAC Traditional name: ethyl 4-fluorobenzoate
• Synonyms: Ethyl 4-fluorobenzoate; 4-Fluorobenzoic acid ethyl ester; Ethyl 4-fluorobenzoate 98%; Ethyl 4-fluorobenzoate; ETHYL p-FLUOROBENZOATE; 4-氟苯甲酸乙酯

Database IDs

• CAS Number: 451-46-7
• EC Number: 207-194-8
• MDL Number: MFCD00000351
• Beilstein Number: 1866794
• Merck Index: 144171
• PubChem SID: 160971912; 24846584; 24870326
• PubChem CID: 67976

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: 16.286827 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25-27°C; 25-27°C
• Boiling Point: 209-210°C; 209-210°C; 210 °C(lit.); 210°C
• Flash Point: 177.8 °F; 81 °C; 81°C; 81°C(177°F)
• Density: 1.146; 1.146 g/mL at 25 °C(lit.)
• Refractive Index: 1.486; 1.487; 1.4870; n20/D 1.486; n20/D 1.486(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥99.0% (GC); 98%; 99%
• Grade: purum
• Linear Formula: FC6H4CO2C2H5

DETAILS

MP Biomedicals - 05215847

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 102644

Packaging
25, 100 g in poly bottle
5 g in glass bottle