CAS No.28077-64-7,ACETOPHENONE-2',3',4',5',6'-D5 Suppliers

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Basic Information

Molecular Structure:
CAS No.:	28077-64-7
Name:	ACETOPHENONE-2',3',4',5',6'-D5
Article Data:	37

Formula:	C₈H₃D₅O
Molecular Weight:	125.111
Synonyms:	Acetophenone-2',3',4',5',6'-d5(6CI,7CI,8CI);2,3,4,5,6-Pentadeuterioacetophenone;Acetophenone-(phenyl)-d₅;
Density:	1.035 g/cm³
Melting Point:	19-20 °C (lit.)
Boiling Point:	201.999 °C at 760 mmHg
Flash Point:	80.943 °C
Hazard Symbols:	Xn
Risk Codes:	22-36
Safety:	26
PSA:	17.07000
LogP:	1.88920

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Specification

The Ethanone, 1-(phenyl-d₅)-, with the CAS registry number 28077-64-7, is also known as Acetophenone-(phenyl)-d₅. This chemical's molecular formula is C₈H₃D₅O and molecular weight is 125.18. What's more, its systematic name is 1-(²H₅)Phenylethanone. In addition, it must be stored in airtight containers and placed in a dry, cool place. Besides, this chemical can be used as a reagent used in the production of fragrances and resin polymers.

Physical properties about Ethanone, 1-(phenyl-d₅)- are: (1)ACD/LogP: 1.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 11; (6)ACD/BCF (pH 7.4): 11; (7)ACD/KOC (pH 5.5): 192; (8)ACD/KOC (pH 7.4): 192; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.512; (14)Molar Refractivity: 36.281 cm³; (15)Molar Volume: 120.964 cm³; (16)Polarizability: 14.383×10^-24 cm³; (17)Surface Tension: 34.169 dyne/cm; (18)Density: 1.035 g/cm³; (19)Flash Point: 80.943 °C; (20)Enthalpy of Vaporization: 43.821 kJ/mol; (21)Boiling Point: 201.999 °C at 760 mmHg; (22)Vapour Pressure: 0.299 mmHg at 25 °C.

Preparation of Ethanone, 1-(phenyl-d₅)-: this chemical is prepared by reaction of Hexadeuterio-benzene with Acetyl chloride. The reaction needs reagent AlCl₃ and solvent CS₂. The reaction time is 24 hours with reaction temperature of 20 °C. The yield is about 81 %.

The Ethanone, 1-(phenyl-d5)- can be obtained by Hexadeuterio-benzene and Acetyl chloride.

Uses of Ethanone, 1-(phenyl-d₅)-: it is used to produce other chemicals. For example, it is used to produce Pentadeuterophenacylbromide. This reaction needs reagents Br₂ and AlCl₃. Meanwhile, it needs solvent Diethyl ether. The reaction time is 140 minutes with reaction temperature of 0 °C. The yield is about 82 %.

Ethanone, 1-(phenyl-d5)- can be used to produce Pentadeuterophenacylbromide.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And it is harmful if swallowed. In addition, this chemical may cause damage to health.

You can still convert the following datas into molecular structure:
(1) SMILES: [2H]c1c(c([2H])c([2H])c([2H])c1[2H])C(=O)C
(2) InChI: InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3/i2D,3D,4D,5D,6D
(3) InChIKey: KWOLFJPFCHCOCG-VIQYUKPQEB