4-Butoxyphenylacetic acid

Base Information

• Chemical Name: 4-Butoxyphenylacetic acid
• CAS No.: 4547-57-3
• Molecular Formula: C12H16O3
• Molecular Weight: 208.257
• Hs Code.: 2918990090
• European Community (EC) Number: 224-904-1
• UNII: 5P55RDR58C
• DSSTox Substance ID: DTXSID00196518
• Nikkaji Number: J27.556E
• Wikidata: Q72513960
• Mol file: 4547-57-3.mol

Synonyms:4547-57-3;4-Butoxyphenylacetic acid;2-(4-butoxyphenyl)acetic acid;4-n-Butoxyphenylacetic acid;Benzeneacetic acid, 4-butoxy-;p-Butoxyphenylacetic acid;Acetic acid, (p-butoxyphenyl)-;(4-butoxyphenyl)acetic acid;4-Butoxybenzeneacetic acid;(p-Butoxyphenyl)acetic acid;4-(n-butoxy)phenylacetic acid;(4-n-Butoxyphenyl)acetic acid;(4-Butoxy-phenyl)-acetic acid;EINECS 224-904-1;BRN 1105534;4-(n-Butoxyphenyl)acetic acid;5P55RDR58C;Bufexamac impurity A;Cambridge id 5306907;p-(Butoxyphenyl)acetic acid;UNII-5P55RDR58C;SCHEMBL1285778;4-(N-Butoxy)phenyl acetic acid;DTXSID00196518;HMS1607O11;KUC110102N;4-N-BUTOXYBENZENEACETIC ACID;BBL021194;MFCD00016832;STK893900;BENZENEACETIC ACID, P-BUTOXY-;AKOS000210683;ACETIC ACID, (4-BUTOXYPHENYL)-;AS-59845;KSC-229-64-1;BUFEXAMAC IMPURITY A [EP IMPURITY];B4742;BB 0249015;CS-0128897;FT-0604749;4-Butoxyphenylacetic acid, >=98.0% (HPLC);D89105;AB00079767-01;EN300-6493248;SR-01000388884;SR-01000388884-1;W-202802;Z149351104;Bufexamac impurity A, EuropePharmacopoeia (EP) Reference Standard

Chemical Property of 4-Butoxyphenylacetic acid

Chemical Property:

• Vapor Pressure: 2.41E-05mmHg at 25°C
• Melting Point: 80-85oC
• Boiling Point: 345°C at 760 mmHg
• PKA: 4.45±0.10(Predicted)
• Flash Point: 130.1°C
• PSA: 46.53000
• Density: 1.093±0.06 g/cm3(Predicted)
• LogP: 2.49260
• Solubility.: soluble in Methanol
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 208.109944368
• Heavy Atom Count: 15
• Complexity: 183

Purity/Quality:

98%,99%, ^*data from raw suppliers

(4-n-Butoxyphenyl)aceticacid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCOC1=CC=C(C=C1)CC(=O)O
• Uses: 4-Butoxyphenylacetic acid may be used in chemical synthesis studies.

Technology Process of 4-Butoxyphenylacetic acid

There total 10 articles about 4-Butoxyphenylacetic 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: 96.0%

ethyl 2-(4-(n-butoxy)phenyl)acetate (4547-58-4) → 4-butoxyphenylacetic acid (4547-57-3)

Guidance literature:

With water; sodium hydroxide; In 1,4-dioxane; at 60 ℃; for 2h; pH=10 - 14;

Reference yield:

(4-butoxy-phenyl)-acetic acid methyl ester (29056-06-2) → 4-butoxyphenylacetic acid (4547-57-3)

Guidance literature:

With potassium hydroxide; In water; for 1.5h; Heating;

DOI:10.1021/ja00323a048

Reference yield:

4-hydroxyphenylacetate (156-38-7) → 4-butoxyphenylacetic acid (4547-57-3)

Guidance literature:

Multi-step reaction with 2 steps

1: KOH / 8 h / Heating

2: 13 N KOH / H₂O / 1.5 h / Heating

With potassium hydroxide; In water;

DOI:10.1021/ja00323a048

upstream raw materials:

1-bromo-butane

4-hydroxyphenylacetate

ethyl 2-(4-(n-butoxy)phenyl)acetate

(4-butoxy-phenyl)-acetic acid methyl ester

Downstream raw materials:

4-[(4-butoxy-phenyl)-acetyl]-morpholine

(Pd(C₆H₃(O(CH₂)9CH₃)CHNC₆H₄O(CH₂)9CH₃)OCOCH₂C₆H₄O(CH₂)3CH₃)2

(Pd(C₆H₃(O(CH₂)5CH₃)CHNC₆H₄O(CH₂)5CH₃)OCOCH₂C₆H₄O(CH₂)3CH₃)2

butonitazene

Refernces

• 1、 Sit,Conway, Charles M.,Xie, Kai,Bertekap, Robert,Bourin, Clotilde,Burris, Kevin D.. "Oxime Carbamate-Discovery of a series of novel FAAH inhibitors". supporting information; experimental part. p. 1272 - 1277. Retrieved 2010/06/17.
• 2、 Brettle, Roger,Dunmur, David A.,Farrand, Louise D.,Hindley, Nigel J.,Marson, Charles M.. "3-Arylcyclohex-2-en-1-ones and 2,6-Diarylcyclohex-2-en-1-ones. New Liquid Crystalline Compounds". . p. 1663 - 1666. Retrieved 2007/10/02.