1,4-Cyclohexadiene-1-carboxylic acid

Base Information

• Chemical Name: 1,4-Cyclohexadiene-1-carboxylic acid
• CAS No.: 4315-35-9
• Molecular Formula: C7H8 O2
• Molecular Weight: 124.139
• Hs Code.: 2916209090
• NSC Number: 168028
• DSSTox Substance ID: DTXSID70304901
• Nikkaji Number: J80.795H
• Wikidata: Q82051237
• Mol file: 4315-35-9.mol

Synonyms:4315-35-9;1,4-Cyclohexadiene-1-carboxylic acid;cyclohexa-1,4-diene-1-carboxylic acid;Cyclohexa-1,4-dienecarboxylic acid;NSC168028;2,5-dihydrobenzoic acid;SCHEMBL1046193;DTXSID70304901;AKOS006378585;NSC-168028;1,4-Cyclohexadiene-1-carboxylic acid #

Chemical Property of 1,4-Cyclohexadiene-1-carboxylic acid

Chemical Property:

• Vapor Pressure: 0.00522mmHg at 25°C
• Boiling Point: 254.8°Cat760mmHg
• Flash Point: 114.5°C
• PSA: 37.30000
• Density: 1.201g/cm³
• LogP: 1.34740
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 124.052429494
• Heavy Atom Count: 9
• Complexity: 177

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C=CCC(=C1)C(=O)O

Technology Process of 1,4-Cyclohexadiene-1-carboxylic acid

There total 5 articles about 1,4-Cyclohexadiene-1-carboxylic 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: 97.0%

buta-1,3-diene (106-99-0,130983-70-9,29406-96-0,9003-17-2) + Propiolic acid (471-25-0) → cyclohexa-1,4-diene-1-carboxylic acid (4315-35-9)

Guidance literature:

at 110 ℃; for 12h;

DOI:10.1021/jo00262a047

Reference yield:

salicylic acid (69-72-7,25496-36-0,8052-31-1) → cyclohexa-1,4-diene-1-carboxylic acid (4315-35-9) + cyclohexa-1,3-diene-1-carboxylic acid (2206-65-7) + benzene-1,2-diol (120-80-9,19481-10-8,37349-32-9)

Guidance literature:

With pyridine N-oxide; 1-Benzyl-1,4-dihydronicotinamide; In N,N-dimethyl-formamide; at 24.85 ℃; Further Variations:; Reagents; Solvents; Product distribution; Irradiation;

DOI:10.1039/b509447j

Reference yield:

buta-1,3-diene (106-99-0,130983-70-9,29406-96-0,9003-17-2) + Propiolic acid (471-25-0) + Acetylenedicarboxylic acid (142-45-0) → cyclohexa-1,4-diene-1-carboxylic acid (4315-35-9)

Guidance literature:

With 1,4-dioxane; at 170 - 180 ℃;

upstream raw materials:

buta-1,3-diene

Propiolic acid

Acetylenedicarboxylic acid

1,4-dioxane

Downstream raw materials:

1-acetyl-1,4-cyclohexadiene

(+/-)-4r,5t-dibromo-cyclohex-1-enecarboxylic acid

(+/-)-(4R*,5R*)-4,5-dihydroxycyclohex-1-enecarboxylic acid

1-(hydroxymethyl)cyclohexa-1,4-diene