2-(4-Chlorophenyl)-3-methylbutyric acid CAS 2012-74-0
Introduction：Basic information about 2-(4-Chlorophenyl)-3-methylbutyric acid CAS 2012-74-0, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
2-(4-Chlorophenyl)-3-methylbutyric acid Basic information
| Product Name: | 2-(4-Chlorophenyl)-3-methylbutyric acid |
| Synonyms: | TIMTEC-BB SBB008321;2-(4-Chlorophenyl)-3-methylbutanoic acid;2-(p-chlorophenyl)-3-methyl-butyricaci;4-chloro-a-(1-methylethyl)benzeneaceticacid;4-chloro-alpha-(1-methylethyl)-benzeneaceticaci;alpha-(p-Chlorophenyl)isovaleric acid;Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-;Butyric acid, 2-(p-chlorophenyl)-3-methyl- |
| CAS: | 2012-74-0 |
| MF: | C11H13ClO2 |
| MW: | 212.67 |
| EINECS: | 217-934-1 |
| Product Categories: | C11 to C12;Carbonyl Compounds;Carboxylic Acids |
| Mol File: | 2012-74-0.mol |
2-(4-Chlorophenyl)-3-methylbutyric acid Chemical Properties
| Melting point | 87-91 °C(lit.) |
| Boiling point | 318.7±17.0 °C(Predicted) |
| density | 1.184±0.06 g/cm3(Predicted) |
| Fp | >230 °F |
| storage temp. | Sealed in dry,Room Temperature |
| solubility | Chloroform (slightly), DMSO (Slightly) |
| form | powder to crystal |
| pka | 4.13±0.10(Predicted) |
| color | White to Orange to Green |
| InChI | 1S/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14) |
| InChIKey | VTJMSIIXXKNIDJ-UHFFFAOYSA-N |
| SMILES | CC(C)C(C(O)=O)c1ccc(Cl)cc1 |
| CAS DataBase Reference | 2012-74-0(CAS DataBase Reference) |
| EPA Substance Registry System | Benzeneacetic acid, 4-chloro-.alpha.-(1-methylethyl)- (2012-74-0) |
Safety Information
| Hazard Codes | Xi |
| Risk Statements | 36/37/38 |
| Safety Statements | 26-36 |
| WGK Germany | 3 |
| RTECS | ES8450000 |
| TSCA | TSCA listed |
| HS Code | 2916399090 |
| Storage Class | 11 - Combustible Solids |
| Hazard Classifications | Eye Irrit. 2 Skin Irrit. 2 STOT SE 3 |
| 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. |
| Definition | ChEBI: A monocarboxylic acid consisting of isovaleric acid having a 4-chlorophenyl group at the 2-position. |
| Synthesis | 1878-66-6 75-29-6 2012-74-0 To a xylene dispersion of fine potassium hydroxide with a particle size of less than 100 μm (26 g, 0.33 mol) prepared by the method of Example 1, 50 ml of a xylene solution of isopropyl chloride (37.5 g, 0.22 mol) was added. The mixed solution was added dropwise in about 10 minutes, followed by a continuous reaction at 70°C to 80°C for 50 minutes. Upon completion of the reaction, the reaction mixture was poured into 300 ml of water and the aqueous and organic layers were separated. The organic layer was concentrated and xylene was removed by distillation and finally subjected to reduced pressure distillation to give 43 g of α-isopropyl-4-chlorophenylacetic acid (91% yield, melting point 88°-89°C). |
| References | [1] Patent: US4307034, 1981, A |
2-(4-Chlorophenyl)-3-methylbutyric acid Preparation Products And Raw materials
| Raw materials | 4-Chlorotoluene-->2-Bromopropane-->4-Chlorobenzyl chloride-->2-Chloropropane-->4-Chlorobenzyl cyanide-->2-(4-CHLOROPHENYL)-3-METHYLBUTYRONITRILE-->4-Chlorophenylacetic acid-->Water-->1,3-Cyclohexadiene, 5,5-dimethyl--->Potassium hydroxide |
| Preparation Products | Fenvalerate-->2-(P-HYDROXYPHENYL)ISOVALERIC ACID-->Isopropyl(4-chlorophenyl)acetyl chloride |
