4-Methoxy-[7-13C]-benzoic Acid

Base Information

• Chemical Name: 4-Methoxy-[7-13C]-benzoic Acid
• CAS No.: 69838-89-7
• Molecular Formula: C8H8 O3
• Molecular Weight: 153.139
• European Community (EC) Number: 694-587-6
• DSSTox Substance ID: DTXSID20481014
• Wikidata: Q82316203
• Mol file: 69838-89-7.mol

Synonyms:4-Methoxy-[7-13C]-benzoic Acid;69838-89-7;DTXSID20481014;AKOS030242683;Benzoic-carboxy-13C acid, 4-methoxy- (9CI);4-Methoxybenzoic acid-alpha-13C, 99 atom % 13C

Chemical Property of 4-Methoxy-[7-13C]-benzoic Acid

Chemical Property:

• Melting Point: 182-185oC
• Flash Point: 185°C
• PSA: 46.53000
• LogP: 1.39340
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 153.050698948
• Heavy Atom Count: 11
• Complexity: 136

Purity/Quality:

99% ^*data from raw suppliers

4-Methoxy-[7-13C]-benzoicAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,Xn
• Statements: 36/37/38-22
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)C(=O)O
• Isomeric SMILES: COC1=CC=C(C=C1)[13C](=O)O
• Uses: 4-Methoxy-[7-13C]-benzoic Acid (cas# 69838-89-7) is a compound useful in organic synthesis.

Technology Process of 4-Methoxy-[7-13C]-benzoic Acid

There total 7 articles about 4-Methoxy-[7-13C]-benzoic 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: 82.0%

para-iodoanisole (696-62-8) + carbon dioxide (1111-72-4) → 4-methoxy-<7-13C>benzoic acid (69838-89-7)

Guidance literature:

para-iodoanisole; With tert.-butyl lithium; In diethyl ether; pentane; at -78 ℃; for 1.5h;

carbon dioxide; In diethyl ether; pentane; at -40 - 20 ℃; Further stages.;

DOI:10.1021/ja017736w

Reference yield: 70.0%

1-bromo-4-methoxy-benzene (104-92-7) + carbon dioxide (1111-72-4) → 4-methoxy-<7-13C>benzoic acid (69838-89-7) + methoxybenzene (100-66-3)

Guidance literature:

With [2,2]bipyridinyl; lithium chloride; cobalt(II) iodide; zinc; In N,N-dimethyl-formamide; acetonitrile; at 40 ℃; for 14h; under 760.051 Torr; Sealed tube;

DOI:10.1002/adsc.202000301

Reference yield:

1-bromo-4-methoxy-benzene (104-92-7) + carbon dioxide (1111-72-4) → 4-methoxy-<7-13C>benzoic acid (69838-89-7)

Guidance literature:

With magnesium; Yield given. Multistep reaction; 1) ether, 2) ether, 0 deg C, 70 min;

DOI:10.1039/P29830001301

upstream raw materials:

1-bromo-4-methoxy-benzene

carbon dioxide

C₂₈⁽¹³⁾C₂H₂₈O₅

(2,6-F₂C₆H₃)2CBr-COPh

Downstream raw materials:

4-hydroxy-<7-13C,7-2H>benzaldehyde

4-hydroxy-<7-13C>benzaldehyde

α-[¹³C]-4-methoxybenzaldehyde

4-methoxy-<7-13C>benzyl alcohol