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1,1,1-Trifluoro-3-phenyl-2-propanone

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Name

1,1,1-Trifluoro-3-phenyl-2-propanone

EINECS -0
CAS No. 350-92-5 Density 1.235 g/cm3
PSA 17.07000 LogP 2.36050
Solubility N/A Melting Point N/A
Formula C9H7F3O Boiling Point 183.9 °C at 760 mmHg
Molecular Weight 188.149 Flash Point 74.4 °C
Transport Information N/A Appearance clear colorless to light yellow liquid
Safety 16 Risk Codes 10
Molecular Structure Molecular Structure of 350-92-5 (3-PHENYL-1,1,1-TRIFLUOROPROPAN-2-ONE) Hazard Symbols IrritantXi,FlammableF
Synonyms

1,1,1-Trifluoro-3-phenylpropan-1-one;1,1,1-Trifluoro-3-phenylpropan-2-one;1-Phenyl-3,3,3-Trifluoro-2-propanone;3-Phenyl-1,1,1-trifluoro-2-propanone;Benzyl trifluoromethyl ketone;NSC 10062;Trifluoromethyl benzyl ketone;

Article Data 25

1,1,1-Trifluoro-3-phenyl-2-propanone Specification

The IUPAC name of 1,1,1-Trifluoro-3-phenyl-2-propanone is 1,1,1-trifluoro-3-phenylpropan-2-one. With the CAS registry number 350-92-5, it is also named as 3-Phenyl-1,1,1-trifluoro-2-propanone. The product's categories are C9; Carbonyl Compounds; Ketones. Besides, it is clear colorless to light yellow liquid. It is flammable, so please keep away from sources of ignition. In addition, its molecular formula is C9H7F3O and molecular weight is 188.15.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.58; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)XLogP3: 2.6; (7)Rotatable Bond Count: 2; (8)Tautomer Count: 2; (9)Exact Mass: 188.044899; (10)MonoIsotopic Mass: 188.044899; (11)Heavy Atom Count: 13; (12)Complexity: 180; (13)Polar Surface Area: 17.07 Å2; (14)Index of Refraction: 1.45; (15)Molar Refractivity: 40.92 cm3; (16)Molar Volume: 152.2 cm3; (17)Polarizability: 16.22×10-24cm3; (18)Surface Tension: 28.6 dyne/cm; (19)Density: 1.235 g/cm3; (20)Flash Point: 74.4 °C; (21)Enthalpy of Vaporization: 42.01 kJ/mol; (22)Boiling Point: 183.9 °C at 760 mmHg; (23)Vapour Pressure: 0.754 mmHg at 25 °C.

Preparation of 1,1,1-Trifluoro-3-phenyl-2-propanone: this chemical can be prepared by 1,1,1-trifluoro-3-phenyl-propan-2-ol.



This reaction needs Dess-Martin periodinane and CH2Cl2 at ambient temperature for 3 hours. The yield is 95 %.

Uses of 1,1,1-Trifluoro-3-phenyl-2-propanone: it can react with dibromofluoromethyltriphenylphosphonium bromide to get (3-bromo-3-fluoro-2-trifluoromethyl-allyl)-benzene.



This reaction needs triphenylphosphine. The yield is 59 %.

People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: C1=CC=C(C=C1)CC(=O)C(F)(F)F
(2)InChI: InChI=1S/C9H7F3O/c10-9(11,12)8(13)6-7-4-2-1-3-5-7/h1-5H,6H2
(3)InChIKey: IAJKTOIWQHTZOS-UHFFFAOYSA-N

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