Chloroacetic acid-2-13C

Base Information

• Chemical Name: Chloroacetic acid-2-13C
• CAS No.: 1633-47-2
• Molecular Formula: C₂H₃ClO₂
• Molecular Weight: 96.4756
• European Community (EC) Number: 687-237-9
• DSSTox Substance ID: DTXSID00583924
• Wikidata: Q82475534
• Mol file: 1633-47-2.mol

Synonyms:Chloroacetic acid-2-13C;1633-47-2;CHLOROACETIC-2-13C ACID;Chloro(2-~13~C)acetic acid;DTXSID00583924;Chloroacetic-2-13c acid,99 atom % 13c;Chloroacetic acid-2-13C, 99 atom % 13C;J-010036

Chemical Property of Chloroacetic acid-2-13C

Chemical Property:

• Melting Point: 60-63 °C(lit.)
• Refractive Index: 1.437
• Boiling Point: 189 °C(lit.)
• Flash Point: 126℃
• PSA: 37.30000
• Density: 1.596 g/mL
• LogP: 0.30980
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 94.9855119
• Heavy Atom Count: 5
• Complexity: 42.9

Purity/Quality:

99% ^*data from raw suppliers

Chloroacetic acid-2-13C 99 atom % ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T,N
• Statements: 23/24/25-34-50
• Safety Statements: 22-26-36/37/39-45-63-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(C(=O)O)Cl
• Isomeric SMILES: [13CH2](C(=O)O)Cl
• Uses: 2-Chloroacetic Acid-C13 is a useful reagent in the preparation of carbon-13-labeled MON 37500; a sulfonylurea wheat herbicide.

Technology Process of Chloroacetic acid-2-13C

There total 2 articles about Chloroacetic 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:

[1,2-13C2]acetic acid (16651-47-1) → [13C2]-chloroacetic acid (1633-47-2,1839-15-2)

Guidance literature:

With potassium permanganate; thionyl chloride; sulfuric acid; sodium chloride; at 100 ℃; Inert atmosphere;

Reference yield:

[1,2-13C2]acetic acid (16651-47-1) → 13C-dichloroacetic acid (286367-78-0,173470-70-7) + [13C2]-chloroacetic acid (1633-47-2,1839-15-2)

Guidance literature:

With sulfuryl dichloride; phosphorus pentachloride; acetic anhydride; at 80 ℃; for 24h;

DOI:10.1021/es00008a040

Reference yield:

[13C2]-chloroacetic acid (1633-47-2,1839-15-2) → [13C2]-chloroacetyl chloride (159301-42-5,286367-76-8)

Guidance literature:

With thionyl chloride; at 76 ℃; for 4h;

DOI:10.1021/es950423e

upstream raw materials:

[1,2-13C₂]acetic acid

Downstream raw materials:

[¹³C₂]-chloroacetyl chloride

¹³C-dichloroacetic acid