4-Benzyloxy-3,5-dimethylbenzoic acid

Base Information

• Chemical Name: 4-Benzyloxy-3,5-dimethylbenzoic acid
• CAS No.: 97888-80-7
• Molecular Formula: C16H16O3
• Molecular Weight: 256.301
• Hs Code.: 2918990090
• European Community (EC) Number: 925-930-2
• DSSTox Substance ID: DTXSID00370073
• Wikidata: Q72442246
• Mol file: 97888-80-7.mol

Synonyms:4-BENZYLOXY-3,5-DIMETHYLBENZOIC ACID;97888-80-7;4-(benzyloxy)-3,5-dimethylbenzoic acid;3,5-dimethyl-4-phenylmethoxybenzoic acid;4-benzyloxy-3,5-dimethyl-benzoic acid;SCHEMBL262646;DTXSID00370073;JABUPJCJZZNUFK-UHFFFAOYSA-N;4-benzyloxy-3,5-dimethyl-benzoate;MFCD00272572;AKOS009156645;AS-62964;4-BENZYLOXY-3,5-DIMETHYLBENZOICACID;CS-0196004;FT-0617652;E89443;4-Benzyloxy-3,5-dimethylbenzoic acid, AldrichCPR

Chemical Property of 4-Benzyloxy-3,5-dimethylbenzoic acid

Chemical Property:

• Appearance/Colour: Light brown solid.
• Vapor Pressure: 2.08E-07mmHg at 25°C
• Melting Point: 159-162 °C
• Refractive Index: 1.5590 (estimate)
• Boiling Point: 408.6 °C at 760 mmHg
• PKA: 4.60±0.10(Predicted)
• Flash Point: 150.3 °C
• PSA: 46.53000
• Density: 1.169 g/cm³
• LogP: 3.58060
• Storage Temp.: 2-8°C
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 256.109944368
• Heavy Atom Count: 19
• Complexity: 284

Purity/Quality:

99% ^*data from raw suppliers

4-Benzyloxy-3,5-dimethylbenzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 36/37/38-22
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1OCC2=CC=CC=C2)C)C(=O)O

Technology Process of 4-Benzyloxy-3,5-dimethylbenzoic acid

There total 2 articles about 4-Benzyloxy-3,5-dimethylbenzoic 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: 56.0%

→ 3,5-dimethyl-4-benzyloxy-benzoic acid (97888-80-7)

Guidance literature:

Reference yield:

ethyl 3,5-dichloro-4-(benzyloxy)benzoate (40689-39-2) → 3,5-dimethyl-4-benzyloxy-benzoic acid (97888-80-7)

Guidance literature:

With methanol; lithium hydroxide; water; In tetrahydrofuran; at 0 - 20 ℃;

Reference yield: 93.3%

4-(aminomethyl)-1-methylpiperidin-4-ol dihydrochloride (23804-63-9) + 3,5-dimethyl-4-benzyloxy-benzoic acid (97888-80-7) → C23H30N2O3

Guidance literature:

With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 0 - 20 ℃; for 24h;

upstream raw materials:

ethyl 3,5-dichloro-4-(benzyloxy)benzoate

Downstream raw materials:

3,5-dimethyl-4-hydroxybenzoic acid

methyl 4-(benzyloxy)-3,5-dimethylbenzoate

4-benzyloxy-3,5-dimethylbenzyl alcohol

4-benzyloxy-3,5-dimethylbenzyl bromide

Refernces

• 1、 -. "Inhibitors of caspases". . . Retrieved 2008/06/13.