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559-91-1

Basic Information
CAS No.: 559-91-1
Name: (HEPTAFLUOROBUTYRO)PHENONE
Article Data: 15
Molecular Structure:
Molecular Structure of 559-91-1 ((HEPTAFLUOROBUTYRO)PHENONE)
Formula: C10H5F7O
Molecular Weight: 274.138
Synonyms: Heptafluoropropyl phenyl ketone;(Heptafluorobutyro)phenone;
EINECS: -0
Density: 1.425 g/cm3
Boiling Point: 185.2 °C at 760 mmHg
Flash Point: 67.9 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36/37/39
PSA: 17.07000
LogP: 3.70220
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Specification

The 2,2,3,3,4,4,4-Heptafluoro-1-phenyl-butan-1-one, with the CAS registry number 559-91-1, is also known as (Heptafluorobutyro)phenone. This chemical's molecular formula is C10H5F7O and molecular weight is 274.13. What's more, its systematic name is 2,2,3,3,4,4,4-Heptafluoro-1-phenylbutan-1-one. It is stable at common pressure and temperature, and it should be sealed and stored in a cool, ventilated and dry place. What's more, it should be protected from oxides and light.

Physical properties of 2,2,3,3,4,4,4-Heptafluoro-1-phenyl-butan-1-one are: (1)ACD/LogP: 4.99; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 17.07 Å2; (7)Index of Refraction: 1.399; (8)Molar Refractivity: 46.58 cm3; (9)Molar Volume: 192.2 cm3; (10)Polarizability: 18.46×10-24 cm3; (11)Surface Tension: 23.6 dyne/cm; (12)Density: 1.425 g/cm3; (13)Flash Point: 67.9 °C; (14)Enthalpy of Vaporization: 42.15 kJ/mol; (15)Boiling Point: 185.2 °C at 760 mmHg; (16)Vapour Pressure: 0.705 mmHg at 25°C.

Preparation: this chemical can be prepared by benzene and heptafluorobutyryl chloride at the temperature of 80 °C. This reaction will need reagent SbF5 intercalated in graphite in autoclave with the reaction time of 6 hours. The yield is about 65%.

2,2,3,3,4,4,4-Heptafluoro-1-phenyl-butan-1-one can be prepared by benzene and heptafluorobutyryl chloride at the temperature of 80 °C

Uses of 2,2,3,3,4,4,4-Heptafluoro-1-phenyl-butan-1-one: it can be used to produce diethyl 1-phenyl-F-1-butenyl phosphate at the temperature of -10 - 0 °C. It will need reagent phosphonic acid diethyl ester, sodium salt and solvent tetrahydrofuran with the reaction time of 3 hours. The yield is about 79%.

2,2,3,3,4,4,4-Heptafluoro-1-phenyl-butan-1-one can be used to produce diethyl 1-phenyl-F-1-butenyl phosphate at the temperature of -10 - 0 °C

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
(2)InChI: InChI=1S/C10H5F7O/c11-8(12,9(13,14)10(15,16)17)7(18)6-4-2-1-3-5-6/h1-5H
(3)InChIKey: UKYZDGAVBNKBPQ-UHFFFAOYSA-N