Acetamide, N-(phenyl-2,3,4,5,6-d5)-

Base Information

• Chemical Name: Acetamide, N-(phenyl-2,3,4,5,6-d5)-
• CAS No.: 15826-91-2
• Molecular Formula: C8H4D5NO
• Molecular Weight: 140.126
• European Community (EC) Number: 239-928-8
• DSSTox Substance ID: DTXSID101302810
• Nikkaji Number: J248.783G
• Mol file: 15826-91-2.mol

Synonyms:15826-91-2;Acetylaniline-d5;Acetamide, N-(phenyl-2,3,4,5,6-d5)-;N-(2,3,4,5,6-pentadeuteriophenyl)acetamide;Acetanilide-d5 (Acetylaniline-d5);Acetamide, N-(phenyl-d5)-;ACETANILIDE-2',3',4',5',6'-D5;2',3',4',5',6'-Pentadeuteroacetanilide;EINECS 239-928-8;Antifebrin-d5;Phenalgene-d5;N-[2,3,4,5,6-2H5]phenylacetamide;N-(2,3,4,5,6-2H5)Phenylacetamide;Acetylaniline D5;C8H4D5NO;SCHEMBL889437;C8-H4-D5-N-O;DTXSID101302810;AB03151;CS-T-47110;N-(Phenyl-2,3,4,5,6-d5)acetamide;Acetamide,N-(phenyl-2,3,4,5,6-d5)-;N-[(2,3,4,5,6-?H?)phenyl]acetamide;Acetanilide-2,3,4,5,6-d5, 99 atom % D;D98357;A935788;J-009488

Chemical Property of Acetamide, N-(phenyl-2,3,4,5,6-d5)-

Chemical Property:

• Melting Point: 113-115 °C(lit.)
• Boiling Point: 304.5 °C at 760 mmHg
• Flash Point: 173.9 °C
• PSA: 29.10000
• Density: 1.144 g/cm³
• LogP: 1.71800
• Storage Temp.: -20°C Freezer
• Solubility.: Chloroform (Slightly), Dichloromethane (Slightly), Methanol (Slightly)
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 140.099797640
• Heavy Atom Count: 10
• Complexity: 116

Purity/Quality:

98%min ^*data from raw suppliers

Acetylaniline-d5 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-36/37/38
• Safety Statements: 22-26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)NC1=CC=CC=C1
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])NC(=O)C)[2H])[2H]
• Uses: The first aniline derivative found to possess analgesic and antipyretic properties.

Technology Process of Acetamide, N-(phenyl-2,3,4,5,6-d5)-

There total 8 articles about Acetamide, N-(phenyl-2,3,4,5,6-d5)- which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 99.2%

aniline-d5 (4165-61-1) + acetic anhydride (108-24-7) → acetanilide-d5 (15826-91-2)

Guidance literature:

at 20 ℃; Inert atmosphere; Cooling with ice;

DOI:10.1002/jlcr.1741

Reference yield: 99.0%

Acetanilid (103-84-4) → acetanilide-d5 (15826-91-2)

Guidance literature:

With 10 % iridium on carbon; water-d2; In isopropyl alcohol; at 20 ℃; for 24h; Reagent/catalyst; Sealed tube; Inert atmosphere;

DOI:10.1021/acs.oprd.8b00383

Reference yield: 94.0%

aniline-d7 (14545-23-4) + acetic anhydride (108-24-7) → acetanilide-d5 (15826-91-2)

Guidance literature:

With acetic acid; at 20 ℃; for 0.333333h;

DOI:10.1002/asia.201000613

upstream raw materials:

aniline-d5

acetyl chloride

acetic anhydride

aniline-d₇

Downstream raw materials:

4-nitroacetanilide-2,3,5,6-d4

C₁₇H₁₂⁽²⁾H₃NO

p-[⁽²⁾H₄]-nitrobenzenesulfonic acid

p-[⁽²⁾H₄]-nitrobenzenesulfonyl chloride

Refernces

• 1、 Spencer, Alwyn. "RUTHENIUM-CATALYSED REARRANGEMENTS OF AZOBENZENES IV. REARRANGEMENTS OF DEUTERATED AZOBENZENES TO 1-PHENYLBENZIMIDAZOLE AND N-PHENYL-1,2-PHENYLENEDIAMINE DERIVATIVES". . p. 199 - 210. Retrieved 1985.
• 2、 -. "Stable isotope labeled sulfamethoxazole and synthesis method thereof". Paragraph 0035; 0039; 0045; 0047. . Retrieved 2019/07/29.
• 3、 Sawama, Yoshinari,Nakano, Akihiro,Matsuda, Takumi,Kawajiri, Takahiro,Yamada, Tsuyoshi,Sajiki, Hironao. "H-D Exchange Deuteration of Arenes at Room Temperature". supporting information. p. 648 - 653. Retrieved 2019/02/14.