2-(4-Chlorophenyl)-3-methylbutanoic acid

Base Information

• Chemical Name: 2-(4-Chlorophenyl)-3-methylbutanoic acid
• CAS No.: 2012-74-0
• Deprecated CAS: 55291-27-5
• Molecular Formula: C₁₁H₁₃ClO₂
• Molecular Weight: 212.676
• Hs Code.: 2916399090
• European Community (EC) Number: 217-934-1
• DSSTox Substance ID: DTXSID00883537
• Nikkaji Number: J38.920J
• Wikidata: Q27119827
• Metabolomics Workbench ID: 56251
• ChEMBL ID: CHEMBL593203
• Mol file: 2012-74-0.mol

Synonyms:2012-74-0;2-(4-Chlorophenyl)-3-methylbutanoic acid;2-(4-Chlorophenyl)-3-methylbutyric acid;alpha-isopropyl-4-chlorophenylacetic acid;2-(p-Chlorophenyl)-3-methylbutyric acid;2-(4-Chloro-phenyl)-3-methyl-butyric acid;(RS)-Fenvaleric acid;alpha-Isopropyl-p-chlorophenylacetic acid;2-(4-Chloro-phenyl)-3-methylbutyric acid;EINECS 217-934-1;Benzeneacetic acid, 4-chloro-.alpha.-(1-methylethyl)-;CHEMBL593203;CHEBI:39345;Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-;BUTYRIC ACID, 2-(p-CHLOROPHENYL)-3-METHYL-;.alpha.-(p-Chlorophenyl)isovaleric acid;MFCD04112625;MFCD11858304;esfenvalerate TP2;(+/-)-2-(4-Chlorophenyl)isovaleric acid;(+/-)-2-(p-Chlorophenyl)-3-methylbutyric acid;(+/-)-Fenvaleric acid;a-Isopropyl-4-chlorophenylacetic acid;2-(p-chlorophenyl)-3-methyl-butyric acid;Enamine_004948;Fenvalerate (free acid);4-chloro-alpha-(1-methylethyl)benzeneacetic acid;SCHEMBL68169;AML0008;DTXSID00883537;2-(4-chlorophenyl)isovaleric acid;HMS1408A20;a-Isopropyl-4-chlorophenylaceticacid;isopropyl(4-chlorophenyl)acetic acid;BDBM50305939;MFCD00037763;AKOS001063747;AKOS016843430;SB35162;SB37640;SB38063;IDI1_007535;NCGC00329284-01;2-(4-chlorophenyl)3-methyl butyric acid;2-isopropyl-2-p-chlorophenyl-acetic acid;4-Chloro-alpha-isopropylbenzeneacetic acid;AS-16160;LS-47923;SY025357;SY025440;2-(4-chlorophenyl)-3-methyl-butyric acid;2-(p-Chlorophenyl)-3-methyl butyric acid;2-(4-Chlorophenyl)-3-methylbutanoic acid #;C2741;CS-0015834;FT-0608888;EN300-04178;rac-2-(4-chlorophenyl)-3-methylbutanoic acid;A23954;2-(4-Chlorophenyl)-3-methylbutyric acid, 96%;AB00633355-03;(2RS)-2-(4-chlorophenyl)-3-methylbutanoic acid;4-chloro-alpha-(1-methyl-ethyl)benzeneacetic acid;Benzeneacetic acid, 4-chloro-a-(1-methylethyl)-;SR-01000039639;SR-01000039639-1;W-107646;Q27119827;Z56887655;()-2-(4-Chlorophenyl)isovaleric acid;()-2-(p-Chlorophenyl)-3-methylbutyric acid;()-Fenvaleric acid

Chemical Property of 2-(4-Chlorophenyl)-3-methylbutanoic acid

Chemical Property:

• Vapor Pressure: 0.000148mmHg at 25°C
• Melting Point: 87-91 °C(lit.)
• Boiling Point: 318.7°Cat760mmHg
• PKA: 4.13±0.10(Predicted)
• Flash Point: >230°F
• PSA: 37.30000
• Density: 1.184g/cm³
• LogP: 3.16420
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform (slightly), DMSO (Slightly)
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 212.0604073
• Heavy Atom Count: 14
• Complexity: 196

Purity/Quality:

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

2-(4-Chlorophenyl)-3-methylbutanoicAcid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(C1=CC=C(C=C1)Cl)C(=O)O
• Uses: 2-(4-Chlorophenyl)-3-methylbutanoic Acid can be used for the multi-residue analysis of organic pollutants in hair and urine for matrices composition.

Technology Process of 2-(4-Chlorophenyl)-3-methylbutanoic acid

There total 15 articles about 2-(4-Chlorophenyl)-3-methylbutanoic 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: 91.0%

4-chlorophenylacetic Acid (1878-66-6) + isopropyl chloride (75-29-6) → 2-(4-chlorophenyl)-3-methylbutyric acid (2012-74-0,55291-27-5,55332-38-2,63640-09-5)

Guidance literature:

With potassium hydroxide; In 5,5-dimethyl-1,3-cyclohexadiene; water;

Reference yield: 75.0%

2-(4-Chlorophenyl)-3-methylbutyraldehyde (74408-48-3) → 2-(4-chlorophenyl)-3-methylbutyric acid (2012-74-0,55291-27-5,55332-38-2,63640-09-5)

Guidance literature:

With chromium(VI) oxide; sulfuric acid; In water; at 20 ℃; for 0.166667h;

Reference yield: 70.0%

3-Methyl-2-(4'-chlorophenyl)-butyronitrile (2012-81-9) → 2-(4-chlorophenyl)-3-methylbutyric acid (2012-74-0,55291-27-5,55332-38-2,63640-09-5)

Guidance literature:

With sulfuric acid; In water; acetic acid;

DOI:10.1007/BF00956606

upstream raw materials:

3-Methyl-2-(4'-chlorophenyl)-butyronitrile

(S)-3-(1-hydroxyethyl)pyridine

2-(4-Chlorphenyl)-3-methylbuttersaeureanhydrid

(R)-1-(4-pyridinyl)ethanol

Downstream raw materials:

2-(4-chlorophenyl)-3-methyl-(2SR)-butanoyl chloride

[4-(2-methylbenzyl)-1,3,4-oxadiazolin-5-on-2-yl]-methyl 2-(4-chlorophenyl)-3-methyl-butyrate

p-chlorophenyl isopropyl ketene

C₁₆H₁₇ClN₂O

Refernces

• 1、 Wang, Yingcai,Jiao, Xianyun,Kayser, Frank,Liu, Jiwen,Wang, Zhongyu,Wanska, Malgorzata,Greenberg, Joanne,Weiszmann, Jennifer,Ge, Hongfei,Tian, Hui,Wong, Simon,Schwandner, Ralf,Lee, Taeweon,Li, Yang. "The first synthetic agonists of FFA2: Discovery and SAR of phenylacetamides as allosteric modulators". scheme or table. p. 493 - 498. Retrieved 2010/04/26.
• 2、 Luzzio, Frederick A.,Fitch, Richard W.. "A Rearrangement Route to Fenvaleric Acid". . p. 498 - 501. Retrieved 2007/10/03.