CAS No.83130-01-2,ALANYCARB Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	83130-01-2
Name:	ALANYCARB

Formula:	C₁₇H₂₅N₃O₄S₂
Molecular Weight:	399.535
Synonyms:	5-Oxa-2,8-dithia-4,7,9-triazadodec-3-en-12-oicacid, 3,7-dimethyl-6-oxo-9-(phenylmethyl)-, ethyl ester, (3Z)- (9CI);5-Oxa-2,8-dithia-4,7,9-triazadodec-3-en-12-oic acid,3,7-dimethyl-6-oxo-9-(phenylmethyl)-, ethyl ester, (Z)-;Alanicarb;Alanycarb;OK 135;Orion;Orion (insecticide);
Density:	1.18 g/cm³
Melting Point:	47～52℃
Boiling Point:	506.2 °C at 760 mmHg
Flash Point:	259.9 °C
Solubility:	20 mg l-1 in water (20 °C)
Hazard Symbols:	T+,N
Risk Codes:	22-26-50
Safety:	28-36/37-45-61
PSA:	122.04000
LogP:	3.76980

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Specification

The 3-(1H-Pyrazol-3-yl)benzoic acid, with the cas registry number 850375-11-0, has the systematic name of ethyl N-benzyl-N-({methyl[({[(1Z)-1-(methylsulfanyl)ethylidene]amino}oxy)carbonyl]amino}sulfanyl)-beta-alaninate. The molecular formula of the chemical is C₁₇H₂₅N₃O₄S₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 278; (6)ACD/BCF (pH 7.4): 278; (7)ACD/KOC (pH 5.5): 1954; (8)ACD/KOC (pH 7.4): 1954; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 122.04 Å²; (13)Index of Refraction: 1.558; (14)Molar Refractivity: 108.675 cm³; (15)Molar Volume: 337.099 cm3; (16)Polarizability: 43.082×10^-24cm³; (17)Surface Tension: 42.863 dyne/cm; (18)Density: 1.185 g/cm³; (19)Flash Point: 259.927 °C; (20)Enthalpy of Vaporization: 77.601 kJ/mol; (21)Boiling Point: 506.177 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCC)CCN(SN(C(=O)O\N=C(/SC)C)C)Cc1ccccc1
(2)InChI: InChI=1/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3/b18-14-
(3)InChIKey: GMAUQNJOSOMMHI-JXAWBTAJBC

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	oral	330mg/kg (330mg/kg)		Pesticide Manual. Vol. 9, Pg. 15, 1991.
rat	LD50	skin	> 2gm/kg (2000mg/kg)		Pesticide Manual. Vol. 9, Pg. 15, 1991.