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2012-74-0

2012-74-0 Structure

2012-74-0 Structure
IdentificationMore
[Name]

ALPHA-ISOPROPYL-4-CHLOROPHENYLACETIC ACID
[CAS]

2012-74-0
[Synonyms]

2-(4-CHLOROPHENYL)-3-METHYLBUTYRIC ACID
2-(P-CHLOROPHENYL)-3-METHYL BUTYRIC ACID
ALPHA-ISOPROPYL-4-CHLOROPHENYLACETIC ACID
FENVALERATE FREE ACID METABOLITE
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-
(S)-(+)-Alpha-Isopropyl-4-Chlorophenylacetic Acid
(R)-Alpha-Isopropyl-4-Chlorophenylacetic Acid
A-ISOPROPYL-4-CHLOROPHENYLACETIC ACID
4-(CHLORO-ALPHA-(1-METHYLETHYL)BENZENEACETIC ACID
PARA-CHLOROPHENYLISOVALERICACID
α-Isopropyl-4-chlorophenylaceticacid
4-Chloro-(1-methylethyl)benzeneacetic acid
iso-Propyl chloride phenylacetic acid
[EINECS(EC#)]

217-934-1
[Molecular Formula]

C11H13ClO2
[MDL Number]

MFCD00037763
[Molecular Weight]

212.67
[MOL File]

2012-74-0.mol
Chemical PropertiesBack Directory
[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 DataBack Directory
[Hazard Codes ]

Xi
[Risk Statements ]

R36/37/38:Irritating to eyes, respiratory system and skin .
[Safety Statements ]

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing .
[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
Raw materials And Preparation ProductsBack Directory
[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
Hazard InformationBack Directory
[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]

4-Chlorophenylacetic acid

1878-66-6

2-Chloropropane

75-29-6

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

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
Spectrum DetailBack Directory
[Spectrum Detail]

2-(4-Chlorophenyl)-3-methylbutyric acid(2012-74-0)1HNMR
2-(4-Chlorophenyl)-3-methylbutyric acid(2012-74-0)IR
Well-known Reagent Company Product InformationBack Directory
[Sigma Aldrich]

2012-74-0(sigmaaldrich)
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