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133046-48-7

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Basic Information
CAS No.: 133046-48-7
Name: 2-(TRIFLUOROMETHYL)-1,3-THIAZOLE-4-CARBALDEHYDE
Molecular Structure:
Molecular Structure of 133046-48-7 (2-(TRIFLUOROMETHYL)-1,3-THIAZOLE-4-CARBALDEHYDE)
Formula: C5H2F3NOS
Molecular Weight: 181.138
Synonyms: 2-(Trifluoromethyl)-1,3-thiazole-4-carbaldehyde;
Density: 1.544 g/cm3
Boiling Point: 154.7 °C at 760 mmHg
Flash Point: 47.4 °C
PSA: 58.20000
LogP: 1.97440
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Specification

The 2-Trifluoromethyl-4-thiazolecarboxaldehyde, with the CAS registry number 133046-48-7, has the systematic name of 2-(trifluoromethyl)-1,3-thiazole-4-carbaldehyde. And the molecular formula of the chemical is C5H2F3NOS.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.19; (4)ACD/LogD (pH 7.4): 1.19; (5)ACD/BCF (pH 5.5): 4.73; (6)ACD/BCF (pH 7.4): 4.73; (7)ACD/KOC (pH 5.5): 105.78; (8)ACD/KOC (pH 7.4): 105.78; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 58.2 Å2; (13)Index of Refraction: 1.499; (14)Molar Refractivity: 34.46 cm3; (15)Molar Volume: 117.3 cm3; (16)Polarizability: 13.66 ×10-24cm3; (17)Surface Tension: 35.7 dyne/cm; (18)Density: 1.544 g/cm3; (19)Flash Point: 47.4 °C; (20)Enthalpy of Vaporization: 39.15 kJ/mol; (21)Boiling Point: 154.7 °C at 760 mmHg; (22)Vapour Pressure: 3.14 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=Cc1csc(n1)C(F)(F)F
(2)InChI: InChI=1/C5H2F3NOS/c6-5(7,8)4-9-3(1-10)2-11-4/h1-2H
(3)InChIKey: KOEUGSAJYCOTJL-UHFFFAOYAT