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2-Thiophenecarboxylicacid, 3-amino-5-(4-chlorophenyl)-, ethyl ester

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Name

2-Thiophenecarboxylicacid, 3-amino-5-(4-chlorophenyl)-, ethyl ester

EINECS N/A
CAS No. 91076-94-7 Density 1.323 g/cm3
PSA 80.56000 LogP 4.40860
Solubility N/A Melting Point 107-111 °C(lit.)
Formula C13H12ClNO2S Boiling Point 472.8 °C at 760 mmHg
Molecular Weight 281.76 Flash Point 239.7 °C
Transport Information N/A Appearance Solid
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 91076-94-7 (ETHYL 3-AMINO-5-(4-CHLOROPHENYL)THIOPHE&) Hazard Symbols IrritantXi
Synonyms

Ethyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate;3-Amino-5-(4-chlorphenyl)-thiophen-2-carbonsaure-ethylester;

Article Data 2

2-Thiophenecarboxylicacid, 3-amino-5-(4-chlorophenyl)-, ethyl ester Specification

The 2-Thiophenecarboxylicacid, 3-amino-5-(4-chlorophenyl)-, ethyl ester, with the CAS registry number 91076-94-7, is also known as 3-Amino-5-(4-chlorphenyl)-thiophen-2-carbonsäure-ethylester. This chemical's molecular formula is C13H12ClNO2S and molecular weight is 281.76. What's more, its systematic name is Ethyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate and it belongs to the product categories of Halogenated Heterocycles; Heterocyclic Building Blocks; Thiophenes; Thiophenes Building Blocks. The product is stable at common pressure and temperature, and it should be sealed and stored in containers which are placed in a cool and dry place. Besides, it should be protected from strong oxidizers.

Physical properties of 2-Thiophenecarboxylicacid, 3-amino-5-(4-chlorophenyl)-, ethyl ester are: (1)ACD/LogP: 4.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.62; (4)ACD/LogD (pH 7.4): 4.62; (5)ACD/BCF (pH 5.5): 1923.89; (6)ACD/BCF (pH 7.4): 1924.05; (7)ACD/KOC (pH 5.5): 7805.54; (8)ACD/KOC (pH 7.4): 7806.2; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 57.78 Å2; (13)Index of Refraction: 1.62; (14)Molar Refractivity: 74.76 cm3; (15)Molar Volume: 212.8 cm3; (16)Polarizability: 29.63×10-24 cm3; (17)Surface Tension: 51.4 dyne/cm; (18)Density: 1.323 g/cm3; (19)Flash Point: 239.7 °C; (20)Enthalpy of Vaporization: 73.58 kJ/mol; (21)Boiling Point: 472.8 °C at 760 mmHg; (22)Vapour Pressure: 4.16E-09 mmHg at 25°C.

Uses of 2-Thiophenecarboxylicacid, 3-amino-5-(4-chlorophenyl)-, ethyl ester: it can be used to produce 6-(4-chloro-phenyl)-3-methyl-4-oxo-4H-1,5-dithia-3a,8-diaza-s-indacene-2-carboxylic acid ethyl ester at the temperature of 160 °C. The yield is about 65%.

2-Thiophenecarboxylicacid, 3-amino-5-(4-chlorophenyl)-, ethyl ester can be used to produce 6-(4-chloro-phenyl)-3-methyl-4-oxo-4H-1,5-dithia-3a,8-diaza-s-indacene-2-carboxylic acid ethyl ester at the temperature of 160 °C

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)C1=C(C=C(S1)C2=CC=C(C=C2)Cl)N
(2)InChI: InChI=1S/C13H12ClNO2S/c1-2-17-13(16)12-10(15)7-11(18-12)8-3-5-9(14)6-4-8/h3-7H,2,15H2,1H3
(3)InChIKey: VOIKQRXCKXHXNF-UHFFFAOYSA-N

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