Phenylacetic acid-2-13C

Base Information

• Chemical Name: Phenylacetic acid-2-13C
• CAS No.: 68661-15-4
• Molecular Formula: C8H8O2
• Molecular Weight: 137.16
• European Community (EC) Number: 693-078-6
• DSSTox Substance ID: DTXSID60583506
• Wikidata: Q82475075
• Mol file: 68661-15-4.mol

Synonyms:68661-15-4;CID 16211873;Phenylacetic acid-2-13C;Phenylacetic-alpha-13C acid;Phenyl(2-~13~C)acetic acid;DTXSID60583506;Phenylacetic acid-2-13C, 99 atom % 13C

Chemical Property of Phenylacetic acid-2-13C

Chemical Property:

• Melting Point: 77-79 °C(lit.)
• Boiling Point: 265 °C(lit.)
• PSA: 37.30000
• Density: 1.089 g/mL at 25 °C
• LogP: 1.31370
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 137.055784329
• Heavy Atom Count: 10
• Complexity: 114

Purity/Quality:

98% ^*data from raw suppliers

PHENYLACETIC ACID-2-13C 95.00% ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CC(=O)O
• Isomeric SMILES: C1=CC=C(C=C1)[13CH2]C(=O)O

Technology Process of Phenylacetic acid-2-13C

There total 7 articles about Phenylacetic acid-2-13C 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: 90.4%

<α-13C>Benzolacetonitril (73368-35-1) → α-phenylacetic acid-13C (68661-15-4)

Guidance literature:

With potassium hydroxide; ethanol; water;

DOI:10.1021/ja00400a047

Reference yield:

[α-13C]benzyl bromide (69838-86-4) → α-phenylacetic acid-13C (68661-15-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 90 percent / aq. ethanol

2: 90.4 percent / KOH, EtOH, H₂O

With potassium hydroxide; ethanol; water; In ethanol;

DOI:10.1021/ja00400a047

Reference yield:

acetophenone-13C=O (10383-88-7) → α-phenylacetic acid-13C (68661-15-4)

Guidance literature:

Multi-step reaction with 3 steps

1: 88 percent / t-BuOK / benzene / 16 h / 20 °C

2: 79 percent / CH₃SO₂N₃; Et₃N / H₂O; acetonitrile / 2.5 h / 20 °C

3: dioxane; H₂O / 0.75 h / Irradiation

With potassium tert-butylate; triethylamine; Methanesulfonyl azide; In 1,4-dioxane; water; acetonitrile; benzene;

DOI:10.1515/znb-2003-0616

upstream raw materials:

<α-13C>Benzolacetonitril

[Carbonyl-13C]1-Oxo-2-diazo-1-phenylethan

acetophenone-13C=O

1-(13C)benzoic acid

Downstream raw materials:

dibenzyl-2,2'-⁽¹³⁾C₂ ketone

tetraphenylcyclopentadienone-13C₂

Refernces

• 1、 Apeloig, Yitzhak,Franke, Wilfried,Rappoport, Zvi,Schwarz, Helmut,Stahl, Daniel. "Dissociative ionization of aryl-substituted vinyl bromides in the gas phase: Experimental and computational evidence for the formation of stable α-arylvinyl cations both by direct means and spontaneous exothermic isomerization of unstable isomeric ions". . p. 2770 - 2780. Retrieved 2007/10/02.