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2-Thiophenecarboxylicacid, 3-amino-5-(4-fluorophenyl)-, methyl ester

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Name

2-Thiophenecarboxylicacid, 3-amino-5-(4-fluorophenyl)-, methyl ester

EINECS 200-258-5
CAS No. 175137-08-3 Density 1.332 g/cm3
PSA 80.56000 LogP 3.50420
Solubility N/A Melting Point 153-155°C
Formula C12H10FNO2S Boiling Point 438.8 °C at 760 mmHg
Molecular Weight 251.281 Flash Point 219.2 °C
Transport Information N/A Appearance white to light yellow crystal powder
Safety 26-36/37/39-24/25 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 175137-08-3 (METHYL 3-AMINO-5-(4-FLUOROPHENYL)THIOPHENE-2-CARBOXYLATE) Hazard Symbols IrritantXi
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;

Article Data 6

2-Thiophenecarboxylicacid, 3-amino-5-(4-fluorophenyl)-, methyl ester 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

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