4-Cyclobutylbenzoic acid

Base Information

• Chemical Name: 4-Cyclobutylbenzoic acid
• CAS No.: 3158-70-1
• Molecular Formula: C11H12 O2
• Molecular Weight: 176.2118
• NSC Number: 126988
• DSSTox Substance ID: DTXSID20298927
• Wikidata: Q82041046
• Mol file: 3158-70-1.mol

Synonyms:4-cyclobutylbenzoic acid;3158-70-1;NSC126988;4-cyclobutylbenzoicacid;SCHEMBL13266972;DTXSID20298927;MFCD19440000;AKOS023570782;NSC-126988;CS-0136653;EN300-176558;F2147-8308;Z1251414965

Chemical Property of 4-Cyclobutylbenzoic acid

Chemical Property:

• Vapor Pressure: 0.00013mmHg at 25°C
• Melting Point: 118-119 °C
• Boiling Point: 320.7°C at 760 mmHg
• PKA: 4.34±0.10(Predicted)
• Flash Point: 147.9°C
• PSA: 37.30000
• Density: 1.193g/cm³
• LogP: 2.65230
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 176.083729621
• Heavy Atom Count: 13
• Complexity: 188

Purity/Quality:

99%min ^*data from raw suppliers

4-Cyclobutylbenzoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(C1)C2=CC=C(C=C2)C(=O)O

Technology Process of 4-Cyclobutylbenzoic acid

There total 8 articles about 4-Cyclobutylbenzoic 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:

1-phenyl-1-cyclobutanol (935-64-8) → 4-cyclobutylbenzoic acid (3158-70-1)

Guidance literature:

Multi-step reaction with 2 steps

1: H₂ / Pd-C / ethanol

2: (i) Br₂, Fe, (ii) /BRN= 3587244/, DMF, (iii) aq. KOH, ethane-1,2-diol

With hydrogen; palladium on activated charcoal; In ethanol;

DOI:10.1021/ja01015a021

Reference yield:

phenylmagnesium bromide → 4-cyclobutylbenzoic acid (3158-70-1)

Guidance literature:

Multi-step reaction with 3 steps

1: diethyl ether

2: H₂ / Pd-C / ethanol

3: (i) Br₂, Fe, (ii) /BRN= 3587244/, DMF, (iii) aq. KOH, ethane-1,2-diol

With hydrogen; palladium on activated charcoal; In diethyl ether; ethanol;

DOI:10.1021/ja01015a021

Reference yield:

1-cyclobutyl-4-vinyl-benzene → 4-cyclobutylbenzoic acid (3158-70-1)

Guidance literature:

With ruthenium(IV) oxide; sodium periodate; In water; ethyl acetate; at 40 ℃;

DOI:10.1021/jm0503244

upstream raw materials:

phenylcyclobutane

copper(I) cyanide

1-(4-cyclobutylphenyl)ethenone

4-(Cyclobutyl-benzoesaeure)-amid

Refernces