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77505-89-6

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Basic Information
CAS No.: 77505-89-6
Name: ETHYL 2-AMINO-5-(4-CHLOROPHENYL)-4-THIAZOLECARBOXYLATE
Molecular Structure:
Molecular Structure of 77505-89-6 (ETHYL 2-AMINO-5-(4-CHLOROPHENYL)-4-THIAZOLECARBOXYLATE)
Formula: C12H11ClN2O2S
Molecular Weight: 282.751
Synonyms: ethyl 2-amino-4-(4-chlorophenyl)-1,3-thiazole-5-carboxylate;
Density: 1.372 g/cm3
Boiling Point: 472.287 °C at 760 mmHg
Flash Point: 239.431 °C
PSA: 93.45000
LogP: 3.80360
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Specification

The Ethyl 2-amino-5-(4-chlorophenyl)thiazole-4-carboxylate, with the CAS registry number 77505-89-6, is also called ethyl 2-amino-4-(4-chlorophenyl)-1,3-thiazole-5-carboxylate. And the molecular formula of the chemical is C12H11ClN2O2S.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 139; (6)ACD/BCF (pH 7.4): 139; (7)ACD/KOC (pH 5.5): 1190; (8)ACD/KOC (pH 7.4): 1190; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 93.45 Å2; (13)Index of Refraction: 1.625; (14)Molar Refractivity: 72.858 cm3; (15)Molar Volume: 206.052 cm3; (16)Polarizability: 28.883×10-24cm3; (17)Surface Tension: 56.241 dyne/cm; (18)Density: 1.372 g/cm3; (19)Flash Point: 239.431 °C; (20)Enthalpy of Vaporization: 73.52 kJ/mol; (21)Boiling Point: 472.287 °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: CCOC(=O)c1c(nc(s1)N)c2ccc(cc2)Cl
(2)InChI: InChI=1/C12H11ClN2O2S/c1-2-17-11(16)10-9(15-12(14)18-10)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H2,14,15)
(3)InChIKey: ZEOCGUADOVEENE-UHFFFAOYAH