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Carbamothioic acid,dimethyl-,S-(4-phenoxybutyl) ester

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Name

Carbamothioic acid,dimethyl-,S-(4-phenoxybutyl) ester

EINECS 200-589-5
CAS No. 62850-32-2 Density 1.097 g/cm3
PSA 54.84000 LogP 3.26040
Solubility 30 mg l-1 (20 °C) Melting Point 40.5℃
Formula C13H19NO2S Boiling Point 371.7 °C at 760 mmHg
Molecular Weight 253.365 Flash Point 178.6 °C
Transport Information N/A Appearance N/A
Safety 61 Risk Codes 22-50
Molecular Structure Molecular Structure of 62850-32-2 (FENOTHIOCARB) Hazard Symbols Xn,N
Synonyms

Panocon;KCO-3001;Fenothiocarb [BSI:ISO];S-4-Phenoxybutyl dimethylthiocarbamate;Carbamothioic acid,dimethyl-,S-(4-phenoxy- butyl) ester;Fenothiocarb;S-(4-Phenoxybutyl) dimethylcarbamothioate (9CI);Phenothiocarb;N,N-dimethyl-1-(4-phenoxybutylsulfanyl)formamide;Dimethylcarbamothioic acid S-(4-phenoxybutyl)ester;BI-5452;Carbamothioic acid, dimethyl-, S-(4-phenoxybutyl)ester;

 

Carbamothioic acid,dimethyl-,S-(4-phenoxybutyl) ester Specification

The Carbamothioic acid, dimethyl-, S-(4-phenoxybutyl) ester, with the CAS registry number of 62850-32-2, is also known as BI-5452 and Dimethyl-carbamothioicacis-(4-phenoxybutyl)ester. This chemical's molecular formula is C13H19NO2S and molecular weight is 253.36. What's more, its IUPAC name is S-(4-Phenoxybutyl) N, N-dimethylcarbamothioate. This chemical's classification codes are Acaricide; Agricultural Chemical. In addition, it should be stored at 0-6°C.

Physical properties about Carbamothioic acid, dimethyl-, S-(4-phenoxybutyl) ester are: (1)ACD/LogP: 3.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.28; (4)ACD/LogD (pH 7.4): 3.28; (5)ACD/BCF (pH 5.5): 183.15; (6)ACD/BCF (pH 7.4): 183.15; (7)ACD/KOC (pH 5.5): 1449.84; (8)ACD/KOC (pH 7.4): 1449.84; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 54.84 Å2; (13)Index of Refraction: 1.54; (14)Molar Refractivity: 72.47 cm3; (15)Molar Volume: 230.8 cm3; (16)Polarizability: 28.73×10-24 cm3; (17)Surface Tension: 40.9 dyne/cm; (18)Density: 1.097 g/cm3; (19)Flash Point: 178.6 °C; (20)Enthalpy of Vaporization: 61.87 kJ/mol; (21)Boiling Point: 371.7 °C at 760 mmHg; (22)Vapour Pressure: 1.02E-05 mmHg at 25°C.

Preparation: this chemical is prepared by 1, 4-Dichlorobutane. This reaction needs reagents HCl and ZnCl2. Meanwhile, it needs solvent Tetrahydrofuran. The reaction time is 15 hours with reaction temperature of 90 °C -105 °C. The yield is about 85.2%.

Uses: it can be used as carbamic ester miticides. It has strong activity to eggs and larvae, nymphs. In addition, it can not mix with Lime sulphur.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(SCCCCOc1ccccc1)N(C)C
(2) InChI: InChI=1/C13H19NO2S/c1-14(2)13(15)17-11-7-6-10-16-12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3
(3) InChIKey: HMIBKHHNXANVHR-UHFFFAOYAT

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 4875mg/kg (4875mg/kg)   Pesticide Manual. Vol. 9, Pg. 372, 1991.
mouse LD50 skin > 8gm/kg (8000mg/kg)   Japan Pesticide Information. Vol. (46), Pg. 11, 1985.
mouse LD50 subcutaneous 3480mg/kg (3480mg/kg)   Japan Pesticide Information. Vol. (46), Pg. 11, 1985.
rat LD50 oral 1150mg/kg (1150mg/kg)   Pesticide Manual. Vol. 9, Pg. 372, 1991.
rat LD50 subcutaneous 763mg/kg (763mg/kg)   Japan Pesticide Information. Vol. (46), Pg. 11, 1985.

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