4-(3-Hydroxypropyl)benzoic acid

Base Information

• Chemical Name: 4-(3-Hydroxypropyl)benzoic acid
• CAS No.: 58810-87-0
• Molecular Formula: C10H12O3
• Molecular Weight: 180.203
• DSSTox Substance ID: DTXSID90207541
• Wikidata: Q83081442
• Mol file: 58810-87-0.mol

Synonyms:4-(3-Hydroxypropyl)benzoic acid;58810-87-0;Benzoic acid, 4-(3-hydroxypropyl)-;SR 41323;(Hydroxy-3 propyl)-4 benzoic acid;4-Hydroxypropylbenzoic acid;SCHEMBL599995;4-(3-Hydroxypropyl)benzoicacid;DTXSID90207541;SQVHRJXGOIGDTD-UHFFFAOYSA-N;4-(3-Hydroxy propyl)benzoic acid;MFCD01762637;LS-37678;FT-0750631

Chemical Property of 4-(3-Hydroxypropyl)benzoic acid

Chemical Property:

• Vapor Pressure: 5.13E-06mmHg at 25°C
• Boiling Point: 366.5°Cat760mmHg
• Flash Point: 189.6°C
• Density: 1.211g/cm³
• XLogP3: 2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 180.078644241
• Heavy Atom Count: 13
• Complexity: 160

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC=C1CCCO)C(=O)O

Technology Process of 4-(3-Hydroxypropyl)benzoic acid

There total 6 articles about 4-(3-Hydroxypropyl)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:

4-(3-hydroxy-propyl)-benzoic acid methyl ester (15403-22-2) → 4-(3-Hydroxy propyl)benzoic acid (58810-87-0)

Guidance literature:

With sodium hydroxide; In water;

Reference yield:

oxirane (75-21-8,99932-75-9) + dichloromethane-ethyl acetate + methanol-dichloromethane + p-Toluic acid (99-94-5) → 4-(3-Hydroxy propyl)benzoic acid (58810-87-0)

Guidance literature:

With hydrogenchloride; n-butyllithium; diisopropylamine; In tetrahydrofuran; N,N,N,N,N,N-hexamethylphosphoric triamide; hexane; ethyl acetate;

Reference yield:

3-phenylpropyl acetate (122-72-5) → 4-(3-Hydroxy propyl)benzoic acid (58810-87-0)

Guidance literature:

Multi-step reaction with 2 steps

1: AlCl₃ / tetrahydrofuran / Heating

2: (i) aq. NaOH, Br₂, dioxane, (ii) aq. Na₂SO₃

With aluminium trichloride; In tetrahydrofuran;

upstream raw materials:

4’-(acetoxypropyl)acetophenone

3-phenylpropyl acetate

oxirane

p-Toluic acid

Downstream raw materials:

4-(3-hydroxy-propyl)-benzoic acid methyl ester

4-(3-Bromo-propyl)-benzoic acid