Benzeneacetic acid, a-[(acetyloxy)methyl]-, (S)-

Base Information

• Chemical Name: Benzeneacetic acid, a-[(acetyloxy)methyl]-, (S)-
• CAS No.: 37504-67-9
• Molecular Formula: C11H12O4
• Molecular Weight: 208.214
• UNII: 3FN23723TF
• Mol file: 37504-67-9.mol

Synonyms:(S)-Tropic acid acetate;(-)-O-Acetyltropic acid;3FN23723TF;37504-67-9;alpha-[(Acetyloxy)methyl]benzeneacetic acid, (S)-;Benzeneacetic acid, alpha-[(acetyloxy)methyl]-, (S)-

Chemical Property of Benzeneacetic acid, a-[(acetyloxy)methyl]-, (S)-

Chemical Property:

• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 208.07355886
• Heavy Atom Count: 15
• Complexity: 231

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OCC(C1=CC=CC=C1)C(=O)O
• Isomeric SMILES: CC(=O)OC[C@H](C1=CC=CC=C1)C(=O)O

Technology Process of Benzeneacetic acid, a-[(acetyloxy)methyl]-, (S)-

There total 12 articles about Benzeneacetic acid, a-[(acetyloxy)methyl]-, (S)- 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: 72.0%

phenylacetic acid (103-82-2) + acetoxymethyl bromide (590-97-6) → α-[(acetyloxy)methyl]benzeneacetic acid (37504-67-9,131682-38-7,14510-36-2)

Guidance literature:

phenylacetic acid; With n-butyllithium; diisopropylamine; In tetrahydrofuran; at -75 - 50 ℃; for 1h;

acetoxymethyl bromide; In tetrahydrofuran; at -75 - 20 ℃;

DOI:10.1002/anie.201609468

Reference yield: 68.0%

Tropic acid (529-64-6,28845-94-5) + acetyl chloride (75-36-5) → α-[(acetyloxy)methyl]benzeneacetic acid (37504-67-9,131682-38-7,14510-36-2)

Guidance literature:

In tetrahydrofuran; Ambient temperature;

DOI:10.1021/ja984283v

Reference yield: 62.0%

3-acetoxy-2-phenyl propanol (126986-28-5) → α-[(acetyloxy)methyl]benzeneacetic acid (37504-67-9,131682-38-7,14510-36-2)

Guidance literature:

DOI:10.1002/adsc.201400932

upstream raw materials:

Tropic acid

acetic anhydride

acetyl chloride

2-phenylpropane-1, 3-diol

Downstream raw materials:

tropic acid-(2-diethylamino-ethyl ester)

3-hydroxy-2-phenyl-propionic acid nortropan-3-yl ester

atropine

N-Methylgranatolin-tropasaeure-ester