Basic information
- Name:
5-Thiazolecarboxaldehyde,2-methyl-
- Superlist Name:
- 2-Methylthiazole-5-carbaldehyde
- CAS No.:
1003-60-7
- Molecular Structure:
- Formula:
- C5H5NOS
- Molecular Weight:
- 127.16
- Synonyms:
- 2-Methyl-1,3-thiazole-5-carboxaldehyde;
- Density:
- 1.271 g/cm3
- Boiling Point:
- 218.993 °C at 760 mmHg
- Flash Point:
- 86.244 °C
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Specification
The 5-Thiazolecarboxaldehyde,2-methyl-, with the CAS registry number 1003-60-7, has the systematic name and IUPAC name of 2-methyl-1,3-thiazole-5-carbaldehyde. It belongs to the product categories of Building Blocks and Thiazole. And the molecular formula of the chemical is C5H5NOS.
The characteristics of 5-Thiazolecarboxaldehyde,2-methyl- are as followings: (1)ACD/LogP: 0.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.52; (4)ACD/LogD (pH 7.4): 0.52; (5)ACD/BCF (pH 5.5): 1.47; (6)ACD/BCF (pH 7.4): 1.47; (7)ACD/KOC (pH 5.5): 45.89; (8)ACD/KOC (pH 7.4): 45.89; (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: 1.601; (14)Molar Refractivity: 34.3 cm3; (15)Molar Volume: 100 cm3; (16)Polarizability: 13.6×10-24cm3; (17)Surface Tension: 50.8 dyne/cm; (18)Density: 1.27 g/cm3; (19)Flash Point: 86.2 °C; (20)Enthalpy of Vaporization: 45.54 kJ/mol; (21)Boiling Point: 219 °C at 760 mmHg; (22)Vapour Pressure: 0.122 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=Cc1cnc(C)s1
(2)InChI: InChI=1/C5H5NOS/c1-4-6-2-5(3-7)8-4/h2-3H,1H3
(3)InChIKey: YELBTTSDCRQQRE-UHFFFAOYAE
