CAS No.126085-91-4,ETHYL 5-TRIBUTYLSTANNANYLISOXAZOLE-3-CARBOXYLATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	126085-91-4
Name:	ETHYL 5-TRIBUTYLSTANNANYLISOXAZOLE-3-CARBOXYLATE
Article Data:	9

Formula:	C₁₈H₃₃NO₃Sn
Molecular Weight:	430.175
Synonyms:	5-(Tributylstannyl)isoxazole-3-carboxylicacid ethyl ester;Ethyl 5-(tributylstannyl)isoxazole-3-carboxylate;ethyl 5-(tributylstannanyl)isoxazole-3-carboxylate;3-Isoxazolecarboxylic acid, 5-(tributylstannyl)-, ethyl ester;Ethyl 5-(tributylstannyl)-1,2-oxazole-3-carboxylate;
Density:	1.209 at 25 °C
Melting Point:	78-79℃
Boiling Point:	446.3 °C at 760 mmHg
Flash Point:	223.7 °C
Hazard Symbols:	T,N
Risk Codes:	21-25-36/38-48/23/25-50/53
Safety:	36/37/39-45-60-61
PSA:	52.33000
LogP:	4.90740

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Specification

The 3-Isoxazolecarboxylicacid, 5-(tributylstannyl)-, ethyl ester, with the CAS registry number 126085-91-4, has the systematic name of ethyl 5-(tributylstannanyl)isoxazole-3-carboxylate. It belongs to the product category of Stannanes, and the molecular formula of the chemical is C₁₈H₃₃NO₃Sn.

The characteristics of 3-Isoxazolecarboxylicacid, 5-(tributylstannyl)-, ethyl ester are as followings: (1)ACD/LogP: 8.39; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.39; (4)ACD/LogD (pH 7.4): 8.39; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 874906.75; (8)ACD/KOC (pH 7.4): 874906.75; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 52.33 Å²; (13)Flash Point: 223.7 °C; (14)Enthalpy of Vaporization: 70.45 kJ/mol; (15)Boiling Point: 446.3 °C at 760 mmHg; (16)Vapour Pressure: 3.67E-08 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCC)c1noc(c1)[Sn](CCCC)(CCCC)CCCC
(2)InChI: InChI=1/C6H6NO3.3C4H9.Sn/c1-2-9-6(8)5-3-4-10-7-5;3*1-3-4-2;/h3H,2H2,1H3;3*1,3-4H2,2H3;/rC18H33NO3Sn/c1-5-9-12-23(13-10-6-2,14-11-7-3)17-15-16(19-22-17)18(20)21-8-4/h15H,5-14H2,1-4H3
(3)InChIKey: LDFBGRFJCWKQCA-DMSCLRRLAT