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Ethyl 2-amino-5-phenylthiophene-3-carboxylate

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Name

Ethyl 2-amino-5-phenylthiophene-3-carboxylate

EINECS N/A
CAS No. 4815-34-3 Density 1.231 g/cm3
PSA 80.56000 LogP 3.75520
Solubility N/A Melting Point 117-120 °C
Formula C13H13NO2S Boiling Point 415.4 °C at 760 mmHg
Molecular Weight 247.318 Flash Point 205 °C
Transport Information N/A Appearance N/A
Safety 26-37-60 Risk Codes  Xi:;
Molecular Structure Molecular Structure of 4815-34-3 (Ethyl 2-amino-5-phenylthiophene-3-carboxylate) Hazard Symbols IrritantXi
Synonyms

2-Amino-5-phenyl-thiophene-3-carboxylic acid ethyl ester;

Article Data 24

Ethyl 2-amino-5-phenylthiophene-3-carboxylate Specification

The Ethyl 2-amino-5-phenylthiophene-3-carboxylate, with the CAS registry number 4815-34-3, is also known as 2-Amino-5-phenyl-thiophene-3-carboxylic acid ethyl ester. This chemical's molecular formula is C13H13NO2S and molecular weight is 247.3128. What's more, both its IUPAC name and systematic name are the same which is called Ethyl 2-amino-5-phenylthiophene-3-carboxylate. When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about Ethyl 2-amino-5-phenylthiophene-3-carboxylate are: (1)ACD/LogP: 4.09; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.09; (4)ACD/LogD (pH 7.4): 4.09; (5)ACD/BCF (pH 5.5): 760.81; (6)ACD/BCF (pH 7.4): 760.81; (7)ACD/KOC (pH 5.5): 4018.06; (8)ACD/KOC (pH 7.4): 4018.07; (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: 1.612; (14)Molar Refractivity: 69.87 cm3; (15)Molar Volume: 200.8 cm3; (16)Polarizability: 27.69×10-24 cm3; (17)Surface Tension: 50 dyne/cm; (18)Density: 1.231 g/cm3; (19)Flash Point: 205 °C; (20)Enthalpy of Vaporization: 66.85 kJ/mol; (21)Boiling Point: 415.4 °C at 760 mmHg; (22)Vapour Pressure: 4.12E-07 mmHg at 25 °C; (23)Melting Point: 117-120 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)c1cc(sc1N)c2ccccc2
(2) InChI: InChI=1/C13H13NO2S/c1-2-16-13(15)10-8-11(17-12(10)14)9-6-4-3-5-7-9/h3-8H,2,14H2,1H3
(3) InChIKey: WIVNPGXPJBBZQH-UHFFFAOYAL

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