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| CAS No.: | 55332-38-2 |
|---|---|
| Name: | Esfenvalerate free acid metabolite |
| Article Data: | 40 |
| Molecular Structure: | |
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| Formula: | C11H13ClO2 |
| Molecular Weight: | 212.676 |
| Synonyms: | 2-(p-Chlorophenyl)-3-methylbutyric acid; |
| Density: | 1.184 g/cm3 |
| Melting Point: | 89-91 °C |
| Boiling Point: | 318.7 °C at 760 mmHg |
| Flash Point: | 146.5 °C |
| PSA: | 37.30000 |
| LogP: | 3.16420 |
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- Total:31 Page 1 of 1 1
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Specification
The CAS registry number of Esfenvalerate free acid metabolite is 55332-38-2. This chemical is also named as 2-(p-Chlorophenyl)-3-methylbutyric acid. In addition, its molecular formula is C11H13ClO2 and molecular weight is 212.68. Its systematic name is called 2-(4-Chlorophenyl)-3-methylbutyric acid.
Physical properties about this chemical are: (1)ACD/LogP: 3.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.94; (4)ACD/LogD (pH 7.4): 0.18; (5)ACD/BCF (pH 5.5): 8.22; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 63.61; (8)ACD/KOC (pH 7.4): 1.1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3 ; (12)Index of Refraction: 1.537; (13)Molar Refractivity: 56.12 cm3; (14)Molar Volume: 179.4 cm3; (15)Surface Tension: 42 dyne/cm; (16)Density: 1.184 g/cm3; (17)Flash Point: 146.5 °C; (18)Enthalpy of Vaporization: 59.14 kJ/mol; (19)Boiling Point: 318.7 °C at 760 mmHg; (20)Vapour Pressure: 0.000148 mmHg at 25°C.
Preparation: this chemical can be prepared by 2-(4-chlorophenyl)-3-methylbutyronitrile. This reaction will need reagent aq. sulphuric acid. The reaction time is 4 hours by heating.
Uses of Esfenvalerate free acid metabolite: it can be used to produce 4-chloro-a-(1-methylethyl)-benzeneacetyl chloride by heating. It will need reagent thionyl chloride and solvent benzene with reaction time of 3 hours.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(cc1)C(C(=O)O)C(C)C
(2)InChI: InChI=1/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)
(3)InChIKey: VTJMSIIXXKNIIJ-UHFFFAOYAB