2-But-3-yn-2-yloxycarbonylbenzoic acid

Base Information

• Chemical Name: 2-But-3-yn-2-yloxycarbonylbenzoic acid
• CAS No.: 42969-62-0
• Molecular Formula: C12H10 O4
• Molecular Weight: 218.209
• Mol file: 42969-62-0.mol

Synonyms:

Chemical Property of 2-But-3-yn-2-yloxycarbonylbenzoic acid

Chemical Property:

• Vapor Pressure: 1.51E-09mmHg at 25°C
• Boiling Point: 467.7°Cat760mmHg
• Flash Point: 189.2°C
• PSA: 83.83000
• Density: 1.424g/cm³
• LogP: 0.49320
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 218.05790880
• Heavy Atom Count: 16
• Complexity: 325

Purity/Quality:

99.9% ^*data from raw suppliers

2-([(1-HYDROXYPROP-2-YN-1-YL)OXY]CARBONYL)BENZOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C#C)OC(=O)C1=CC=CC=C1C(=O)O

Technology Process of 2-But-3-yn-2-yloxycarbonylbenzoic acid

There total 3 articles about 2-But-3-yn-2-yloxycarbonylbenzoic acid 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: 73.0%

phthalic anhydride (85-44-9) + but-3-yn-2-ol (2028-63-9) → (+/-)-but-3'-yn-2'-yl hydrogen phthalate (42969-62-0)

Guidance literature:

With sodium hydroxide; for 0.0833333h;

DOI:10.1021/jm00403a012

Reference yield: 73.0%

phthalic anhydride (85-44-9) + (+)-but-3-yn-2-ol (2028-63-9,2914-69-4,42969-65-3,65337-13-5) → Phthalic acid mono-(1-methyl-prop-2-ynyl) ester (3113-93-7,3113-94-8,42969-62-0,100837-07-8)

Guidance literature:

With sodium hydroxide; at 0 ℃; for 0.0833333h;

DOI:10.1016/S0223-5234(99)80018-X

Reference yield:

(+/-)-but-3'-yn-2'-yl hydrogen phthalate (42969-62-0) → Phthalic acid mono-(1-methyl-prop-2-ynyl) ester (3113-93-7,3113-94-8,42969-62-0,100837-07-8)

Guidance literature:

DOI:10.1002/hlca.19730560309

upstream raw materials:

phthalic anhydride

but-3-yn-2-ol

(+)-but-3-yn-2-ol

Downstream raw materials:

Phthalic acid mono-(1-methyl-prop-2-ynyl) ester

(S)-(-)-3-butyn-2-ol

(R)-(+)-3-butyn-2-ol

(S)-3-butyn-2-ol hydrogen phthalate (S)-α-methylbenzylammonium salt

Refernces

• 1、 Cotterill, Ann S.,Gill, Melvyn,Gimenez, Alberto,Milanovic Nives M.. "Pigments of Fungi. Part 38. Synthesis of Austrocorticinic Acid and (S)-(-)-Austrocorticin; Absolute Stereochemistry of Natural Austrocorticin". . p. 3269 - 3276. Retrieved 2007/10/02.
• 2、 Smith, Roger A.,White, Robert L.,Krantz, Allen. "Stereoisomers of Allenic Amines as Inactivators of Monoamine Oxidase Type B. Stereochemical Probes of the Active Site". . p. 1558 - 1566. Retrieved 2007/10/02.