1,3-diethyl 2-fluoropropanedioate

• ChemBase ID: 8609
• Molecular Formular: C7H11FO4
• Molecular Mass: 178.1582432
• Monoisotopic Mass: 178.06413705
• SMILES: C(=O)(C(C(=O)OCC)F)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)F
• InChI: InChI=1S/C7H11FO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3
• InChIKey: GOWQBFVDZPZZFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-fluoropropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-fluoropropanedioate
• Synonyms: 1,3-diethyl 2-fluoropropanedioate; Diethyl 2-fluoropropane-1,3-dioate; Diethyl 2-fluoromalonate 97%; Diethyl fluoromalonate; Diethyl fluoromalonate; Fluoromalonic acid diethyl ester; Fluoropropanedioic acid diethyl ester; 氟代丙二酸二乙酯; 氟丙二酸二乙酯

Database IDs

• CAS Number: 685-88-1
• EC Number: 211-684-7
• MDL Number: MFCD00009139
• Beilstein Number: 1775686
• PubChem SID: 24857220; 160971916
• PubChem CID: 12702

CALCULATED PROPERTIES

• Acid pKa: 11.06102
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8502189
• LogD (pH = 7.4): 0.8501254
• Log P: 0.8502201
• Molar Refractivity: 37.6693 cm^3
• Polarizability: 15.103372 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 121-122 °C/30 mmHg(lit.); 121-122°C/30mm; 121-122°C/30mm; 67-69°C/1.1mm
• Flash Point: 143.6 °F; 62 °C; 62°C; 62°C(143°F)
• Density: 1.129; 1.129 g/mL at 25 °C(lit.)
• Refractive Index: 1.407; 1.4070; n20/D 1.407(lit.)
• Hydrophobicity(logP): 1.2

Safety Information

• Storage Warning: Corrosive; TOXIC, CORROSIVE
• RTECS: OO1670000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 95%; 97%
• Linear Formula: FCH(COOC2H5)2

DETAILS

MP Biomedicals - 05204963

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 285587

Packaging
1 mL in glass bottle