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| CAS No.: | 175137-08-3 |
|---|---|
| Name: | METHYL 3-AMINO-5-(4-FLUOROPHENYL)THIOPHENE-2-CARBOXYLATE |
| Molecular Structure: | |
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| Formula: | C12H10FNO2S |
| Molecular Weight: | 251.281 |
| Synonyms: | 3-Amino-5-(4-fluorophenyl)thiophene-2-carboxylicacid methyl ester;5-(4-Fluorophenyl)-3-aminothiophene-2-carboxylic acid methylester;Methyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate;2-Thiophenecarboxylic acid, 3-amino-5-(4-fluorophenyl)-, methyl ester; |
| EINECS: | 200-258-5 |
| Density: | 1.332 g/cm3 |
| Melting Point: | 153-155°C |
| Boiling Point: | 438.8 °C at 760 mmHg |
| Flash Point: | 219.2 °C |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39-24/25 |
| PSA: | 80.56000 |
| LogP: | 3.50420 |
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Specification
The 2-Thiophenecarboxylicacid, 3-amino-5-(4-fluorophenyl)-, methyl ester, with the CAS registry number 175137-08-3, has the systematic name of methyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate. It is a kind of white to light yellow crystal powder, and belongs to the product categories of Thiophene & Benzothiophene. And the molecular formula of the chemical is C12H10FNO2S.
The characteristics of 2-Thiophenecarboxylicacid, 3-amino-5-(4-fluorophenyl)-, methyl ester are as followings: (1)ACD/LogP: 3.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.46; (4)ACD/LogD (pH 7.4): 3.46; (5)ACD/BCF (pH 5.5): 249.24; (6)ACD/BCF (pH 7.4): 249.26; (7)ACD/KOC (pH 5.5): 1807.53; (8)ACD/KOC (pH 7.4): 1807.73; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 57.78 Å2; (13)Index of Refraction: 1.608; (14)Molar Refractivity: 65.23 cm3; (15)Molar Volume: 188.5 cm3; (16)Polarizability: 25.86×10-24cm3; (17)Surface Tension: 50 dyne/cm; (18)Density: 1.332 g/cm3; (19)Flash Point: 219.2 °C; (20)Enthalpy of Vaporization: 69.57 kJ/mol; (21)Boiling Point: 438.8 °C at 760 mmHg; (22)Vapour Pressure: 6.7E-08 mmHg at 25°C.
Uses of 2-Thiophenecarboxylicacid, 3-amino-5-(4-fluorophenyl)-, methyl ester: It can react with chloro-pivaloyl chloride to produce 3-(3-chloro-2,2-dimethyl-propionylamino)-5-(4-fluoro-phenyl)-thiophene-2-carboxylic acid methyl ester. This reaction will need reagent pyridine, and the menstruum dioxane. The reaction time is 1 hour with heating, and the yield is about 64%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Avoid contact with skin and eyes; Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)c2sc(c1ccc(F)cc1)cc2N
(2)InChI: InChI=1/C12H10FNO2S/c1-16-12(15)11-9(14)6-10(17-11)7-2-4-8(13)5-3-7/h2-6H,14H2,1H3
(3)InChIKey: YIBRKYVKVWTHEM-UHFFFAOYAR