ethyl 5-chloro-2,2,3,3,4,4-hexafluoro-5-oxopentanoate

• ChemBase ID: 9412
• Molecular Formular: C7H5ClF6O3
• Molecular Mass: 286.5562192
• Monoisotopic Mass: 285.98314102
• SMILES: O=C(C(C(C(C(=O)Cl)(F)F)(F)F)(F)F)OCC
• Canonical SMILES: CCOC(=O)C(C(C(C(=O)Cl)(F)F)(F)F)(F)F
• InChI: InChI=1S/C7H5ClF6O3/c1-2-17-4(16)6(11,12)7(13,14)5(9,10)3(8)15/h2H2,1H3
• InChIKey: OLRXGDHRDQKNGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chloro-2,2,3,3,4,4-hexafluoro-5-oxopentanoate
• IUPAC Traditional name: ethyl 5-chloro-2,2,3,3,4,4-hexafluoro-5-oxopentanoate
• Synonyms: 4-Carbethoxyhexafluorobutyryl chloride; 4-Carboethoxyhexafluorobutyryl chloride; Hexafluoroglutaric acid monoethyl ester chloride; Ethyl hexafluoroglutaryl chloride; 4-Carbethoxyhexafluorobutyryl chloride; Ethyl 5-chloro-2,2,3,3,4,4-hexafluoro-5-oxopentanoate; Ethyl hexafluoroglutaryl chloride 97%; 乙基六氟戊二酰基氯

Database IDs

• CAS Number: 18381-53-8
• EC Number: 000-000-0
• MDL Number: MFCD00054671
• Beilstein Number: 1884844
• PubChem SID: 160972719
• PubChem CID: 161251

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8742082
• LogD (pH = 7.4): 2.8742082
• Log P: 2.8742082
• Molar Refractivity: 41.8188 cm^3
• Polarizability: 16.320917 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 158-160°C; 159°C
• Density: 1.47; 1.470
• Refractive Index: 1.359; 1.3590

Safety Information

• Storage Warning: CORROSIVE; Corrosive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%

DETAILS

Apollo Scientific Ltd - PC5439

Derivatising agent for GC; Superior reagent in quantitation of Amphetamine & Methamphetamine in urine by GC/MS