CAS No.12002-53-8,TRIMEDLURE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	12002-53-8
Name:	TRIMEDLURE

Formula:	C₁₂H₂₁ClO₂
Molecular Weight:	232.75
Synonyms:	Cyclohexanecarboxylicacid, 4(or 5)-chloro-2-methyl-, tert-butyl ester (7CI,8CI);Capilure;Polycore;Trimedlure;
EINECS:	234-416-0
Density:	1.03 g/cm³
Melting Point:	< 25 °C
Boiling Point:	284.2 °C at 760 mmHg
Flash Point:	127.3 °C
PSA:	52.60000
LogP:	6.74340

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The IUPAC name of t-Butyl-chloro-2-methyl-cyclohexane carboxylate is tert-butyl 4-chloro-2-methylcyclohexane-1-carboxylate. With the CAS registry number 12002-53-8, it is also named as Trimedlure. The product's classification codes are Agricultural Chemical; Insect Attractant, Repellent and Chemosterilant. Besides, it should be stored in ventilated and dry warehouse. In addition, its molecular formula is C₁₂H₂₁ClO₂ and molecular weight is 232.75.

The other characteristics of t-Butyl-chloro-2-methyl-cyclohexane carboxylate can be summarized as: (1)EINECS: 234-416-0; (2)ACD/LogP: 3.75; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 3.75; (5)ACD/LogD (pH 7.4): 3.75; (6)ACD/BCF (pH 5.5): 419.79; (7)ACD/BCF (pH 7.4): 419.79; (8)ACD/KOC (pH 5.5): 2625.23; (9)ACD/KOC (pH 7.4): 2625.23; (10)#H bond acceptors: 2; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 3; (13)Index of Refraction: 1.464; (14)Molar Refractivity: 62.19 cm³; (15)Molar Volume: 225.2 cm³; (16)Surface Tension: 31.9 dyne/cm; (17)Density: 1.03 g/cm³; (18)Flash Point: 127.3 °C; (19)Enthalpy of Vaporization: 52.32 kJ/mol; (20)Boiling Point: 284.2 °C at 760 mmHg; (21)Melting Point: < 25 °C; (22)Vapour Pressure: 0.00302 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: ClC1CC(C(C(=O)OC(C)(C)C)CC1)C
(2)InChI: InChI=1/C12H21ClO2/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h8-10H,5-7H2,1-4H3
(3)InChIKey: APMORJJNVZMVQK-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C12H21ClO2/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h8-10H,5-7H2,1-4H3
(5)Std. InChIKey: APMORJJNVZMVQK-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
rabbit	LDLo	skin	2025mg/kg (2025mg/kg)	Toxicology and Applied Pharmacology. Vol. 31, Pg. 421, 1975.
rat	LC50	inhalation	> 2900mg/m³ (2900mg/m³)	Toxicology and Applied Pharmacology. Vol. 31, Pg. 421, 1975.
rat	LD50	oral	4556mg/kg (4556mg/kg)	Toxicology and Applied Pharmacology. Vol. 31, Pg. 421, 1975.