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26087-47-8

Basic Information
CAS No.: 26087-47-8
Name: Iprobenfos
Article Data: 18
Molecular Structure:
Molecular Structure of 26087-47-8 (Iprobenfos)
Formula: C13H21O3PS
Molecular Weight: 288.348
Synonyms: Phosphorothioicacid, S-benzyl O,O-diisopropyl ester (8CI);IBP;Isokitazine;Kitazin17;Kitazin L;Kitazin P;O,O-Diisopropyl S-benzylthiophosphate;Ricid II;Ricid P;S-Benzyl O,O-diisopropyl phosphorothioate;S-Benzyl O,O-diisopropylthiophosphate;
EINECS: 247-449-0
Density: 1.124 g/cm3
Melting Point: 22.5-23.8oC
Boiling Point: 354.4 °C at 760 mmHg
Flash Point: 168.1 °C
Solubility: 430 mg l-1(20 °C)
Hazard Symbols: HarmfulXn, DangerousN, ToxicT, FlammableF
Risk Codes: 22-51/53-39/23/24/25-23/24/25-11
Safety: 61-45-36/37
Transport Information: UN 3082
PSA: 70.64000
LogP: 4.87790
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Specification

The O,O-Bis(1-methylethyl)-s-(phenyl-methyl)phosphorothioate is an organic compound with the formula C13H21O3PS. The IUPAC name of this chemical is di(propan-2-yloxy)phosphorylsulfanylmethylbenzene. With the CAS registry number 26087-47-8, it is also named as phosphorothioic acid, O,O-bis(1-methylethyl) S-(phenylmethyl) ester. The product's categories are Fungicide; Alpha sort; Alphabetic; Fungicides; H-MAnalytical Standards; IPesticides; Organophosphorus; Pesticides & Metabolites; Analytical Standards. Besides, it is the absorption of fungicide which has a good bactericidal effect within the suction. It can prevent the mycelial growth and spore formation.

Physical properties about O,O-Bis(1-methylethyl)-s-(phenyl-methyl)phosphorothioate are: (1)ACD/LogP: 3.21; (2)ACD/LogD (pH 5.5): 3.21; (3)ACD/LogD (pH 7.4): 3.21; (4)ACD/BCF (pH 5.5): 162.03; (5)ACD/BCF (pH 7.4): 162.03; (6)ACD/KOC (pH 5.5): 1328.13; (7)ACD/KOC (pH 7.4): 1328.13; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 7; (10)Polar Surface Area: 70.64 Å2; (11)Index of Refraction: 1.514; (12)Molar Refractivity: 77.24 cm3; (13)Molar Volume: 256.3 cm3; (14)Polarizability: 30.62×10-24cm3; (15)Surface Tension: 38.7 dyne/cm; (16)Density: 1.124 g/cm3; (17)Flash Point: 168.1 °C; (18)Enthalpy of Vaporization: 57.58 kJ/mol; (19)Boiling Point: 354.4 °C at 760 mmHg; (20)Vapour Pressure: 6.87E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by C20H28O5P2S. This reaction will need reagent sulfur. The reaction time is 30 min with reaction temperature of 70 - 80 °C. The yield is about 90%.

When you are using this chemical, please be cautious about it as the following:
It is highly flammable and toxic by inhalation, in contact with skin and if swallowed. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible). Besides, this chemical is danger of very serious irreversible effects and toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. When you are using it, wear suitable protective clothing and gloves and avoid release to the environment. Refer to special instructions/safety data sheet.

You can still convert the following datas into molecular structure:
(1)SMILES: O=P(SCc1ccccc1)(OC(C)C)OC(C)C
(2)InChI: InChI=1/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3
(3)InChIKey: FCOAHACKGGIURQ-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3
(5)Std. InChIKey: FCOAHACKGGIURQ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
chicken LD50 oral 508mg/kg (508mg/kg)   Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 29, Pg. 51, 1982.
guinea pig LD50 oral 420mg/kg (420mg/kg) PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: COMA
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 50(11), Pg. 75, 1985.
monkey LD oral > 200mg/kg (200mg/kg)   Journal of Toxicological Sciences. Vol. 2, Pg. 346, 1977.
mouse LD50 intraperitoneal 335mg/kg (335mg/kg)   Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 29, Pg. 51, 1982.
mouse LD50 oral 435mg/kg (435mg/kg) PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: COMA
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 50(11), Pg. 75, 1985.
mouse LD50 skin 4gm/kg (4000mg/kg)   Pesticide Manual. Vol. 9, Pg. 500, 1991.
mouse LD50 subcutaneous 1590mg/kg (1590mg/kg)   Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 29, Pg. 51, 1982.
rat LC50 inhalation 2836mg/m3 (2836mg/m3) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(9), Pg. 77, 1986.
rat LD50 intraperitoneal 220mg/kg (220mg/kg)   Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 29, Pg. 51, 1982.
rat LD50 oral 550mg/kg (550mg/kg) PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: COMA
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 50(11), Pg. 75, 1985.
rat LD50 skin 3708mg/kg (3708mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(9), Pg. 77, 1986.
rat LD50 subcutaneous 525mg/kg (525mg/kg)   Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 29, Pg. 51, 1982.