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| CAS No.: | 859850-99-0 |
|---|---|
| Name: | 2-(3-CHLOROPHENYL)-1,3-THIAZOLE-4-CARBOXALDEHYDE 97 |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C10H6ClNOS |
| Molecular Weight: | 223.683 |
| Synonyms: | 2-(3-Chlorophenyl)-1,3-thiazole-4-carboxaldehyde 97;2-(3-Chlorophenyl)thiazole-4-carbaldehyde;2-(3-Chlorophenyl)-1,3-thiazole-4-carbaldehyde; |
| EINECS: | 604-604-1 |
| Density: | 1.389 g/cm3 |
| Melting Point: | 103 °C |
| Boiling Point: | 391.002 °C at 760 mmHg |
| Flash Point: | 190.272 °C |
| PSA: | 58.20000 |
| LogP: | 3.27600 |
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Specification
The IUPAC name of 4-Thiazolecarboxaldehyde,2-(3-chlorophenyl)- is 2-(3-chlorophenyl)-1,3-thiazole-4-carbaldehyde. With the CAS registry number 859850-99-0, it is also named as 2-(3-Chlorophenyl)thiazole-4-carbaldehyde. The product's category is Thiazole. In addition, its molecular formula is C10H6ClNOS and its molecular weight is 223.6824.
The other characteristics of 4-Thiazolecarboxaldehyde,2-(3-chlorophenyl)- can be summarized as: (1)ACD/LogP: 3.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.851; (4)ACD/LogD (pH 7.4): 3.851; (5)ACD/BCF (pH 5.5): 497.131; (6)ACD/BCF (pH 7.4): 497.132; (7)ACD/KOC (pH 5.5): 2963.038; (8)ACD/KOC (pH 7.4): 2963.042; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 58.2 Å2; (13)Index of Refraction: 1.653; (14)Molar Refractivity: 58.968 cm3; (15)Molar Volume: 161.038 cm3; (16)Polarizability: 23.377×10-24cm3; (17)Surface Tension: 55.159 dyne/cm; (18)Density: 1.389 g/cm3; (19)Flash Point: 190.272 °C; (20)Melting Point: 103 °C; (21)Enthalpy of Vaporization: 64.055 kJ/mol; (22)Boiling Point: 391.002 °C at 760 mmHg; (23)Vapour Pressure: 0 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: c1cc(cc(c1)Cl)c2nc(cs2)C=O
(2)InChI: InChI=1/C10H6ClNOS/c11-8-3-1-2-7(4-8)10-12-9(5-13)6-14-10/h1-6H
(3)InChIKey: XMXWYXGIKFBCGR-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C10H6ClNOS/c11-8-3-1-2-7(4-8)10-12-9(5-13)6-14-10/h1-6H
(5)Std. InChIKey: XMXWYXGIKFBCGR-UHFFFAOYSA-N