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4-Thiazoleaceticacid, 2-phenyl-

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Name

4-Thiazoleaceticacid, 2-phenyl-

EINECS N/A
CAS No. 16441-28-4 Density 1.329 g/cm3
PSA 78.43000 LogP 2.43720
Solubility N/A Melting Point 82-85 °C
Formula C11H9NO2S Boiling Point 423 °C at 760 mmHg
Molecular Weight 219.264 Flash Point 209.6 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 16441-28-4 ((2-PHENYL-THIAZOL-4-YL)-ACETIC ACID) Hazard Symbols IrritantXi
Synonyms

2-(2-Phenyl-1,3-thiazol-4-yl)acetic acid;(2-Phenyl-thiazol-4-yl)-acetic acid;(2-phenyl-1,3-thiazol-4-yl)acetic acid;2-(2-phenylthiazol-4-yl)aceticacidhydrochloride;

 

4-Thiazoleaceticacid, 2-phenyl- Specification

The CAS register number of 4-Thiazoleaceticacid, 2-phenyl- is 16441-28-4. It also can be called as (2-Phenyl-thiazol-4-yl)-acetic acid and the IUPAC name about this chemical is 2-(2-phenyl-1,3-thiazol-4-yl)acetic acid. The molecular formula about this chemical is C11H9NO2S and the molecular weight is 219.26.

Physical properties about 4-Thiazoleaceticacid, 2-phenyl- are: (1)ACD/LogP: 2.53; (2)ACD/LogD (pH 5.5): 0.85; (3)ACD/LogD (pH 7.4):; (4)ACD/BCF (pH 5.5): 1.03; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 11.87; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 67.43 Å2; (12)Index of Refraction: 1.626; (13)Molar Refractivity: 58.43 cm3; (14)Molar Volume: 164.8 cm3; (15)Polarizability: 23.16x10-24cm3; (16)Surface Tension: 58.6 dyne/cm; (17)Density: 1.329 g/cm3; (18)Flash Point: 209.6 °C; (19)Enthalpy of Vaporization: 71.39 kJ/mol; (20)Boiling Point: 423 °C at 760 mmHg; (21)Vapour Pressure: 6.56E-08 mmHg at 25 °C.

Uses of 4-Thiazoleaceticacid, 2-phenyl-: it can be used to produce 4-methyl-2-(2-phenyl-thiazol-4-yl)-pent-4-enoic acid with 3-bromo-2-methyl-propene. This reaction will need reagent of LDA and solvent of tetrahydrofuran. This reaction needs two steps. The reaction time is 1 hour with reaction temperature of 0 °C. The yield is about 42%.

4-Thiazoleaceticacid, 2-phenyl- can be used to produce 4-methyl-2-(2-phenyl-thiazol-4-yl)-pent-4-enoic acid with 3-bromo-2-methyl-propene.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin and it may cause inflammation to the skin or other mucous membranes. If you want to use this chemical, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)Cc1nc(sc1)c2ccccc2
(2)InChI: InChI=1/C11H9NO2S/c13-10(14)6-9-7-15-11(12-9)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14)
(3)InChIKey: LYHDWKGJPJRCTG-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C11H9NO2S/c13-10(14)6-9-7-15-11(12-9)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14)
(5)Std. InChIKey: LYHDWKGJPJRCTG-UHFFFAOYSA-N

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