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

Name
2-AMINO-4-(4-CHLORO-PHENYL)-THIOPHENE-3-CARBOXYLIC ACID ETHYL ESTER
EINECS 200-258-5
CAS No. 65234-09-5
Article Data17
CAS DataBase
Density 1.323 g/cm³
Solubility
Melting Point 111 °C
Formula C₁₃H₁₂ClNO₂S
Boiling Point 415.9 °C at 760 mmHg
Molecular Weight 281.763
Flash Point 205.3 °C
Transport Information
Appearance solid
Safety 22-26-36/37/39
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms 2-Amino-4-(4-chlorophenyl)thiophene-3-carboxylicacid ethyl ester;Ethyl 2-amino-4-(4-chlorophenyl)-3-thiophenecarboxylate;
PSA 80.56000
LogP 4.40860

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

The IUPAC name of 3-Thiophenecarboxylicacid, 2-amino-4-(4-chlorophenyl)-, ethyl ester is ethyl 2-amino-4-(4-chlorophenyl)thiophene-3-carboxylate. With the CAS registry number 65234-09-5, it is also named as Ethyl 2-amino-4-(4-chlorophenyl)-3-thiophenecarboxylate. In addition, its molecular formula is C₁₃H₁₂ClNO₂S and its molecular weight is 281.76.

The other characteristics of 3-Thiophenecarboxylicacid, 2-amino-4-(4-chlorophenyl)-, ethyl ester can be summarized as: (1)ACD/LogP: 3.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.71; (4)ACD/LogD (pH 7.4): 3.71; (5)ACD/BCF (pH 5.5): 390.24; (6)ACD/BCF (pH 7.4): 390.24; (7)ACD/KOC (pH 5.5): 2491.62; (8)ACD/KOC (pH 7.4): 2491.62; (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^-24cm³; (17)Surface Tension: 51.4 dyne/cm; (18)Density: 1.323 g/cm³; (19)Flash Point: 205.3 °C; (20)Melting Point: 111 °C; (21)Enthalpy of Vaporization: 66.9 kJ/mol; (22)Boiling Point: 415.9 °C at 760 mmHg; (23)Vapour Pressure: 4E-07 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Clc2ccc(c1c(c(sc1)N)C(=O)OCC)cc2
(2)InChI: InChI=1/C13H12ClNO2S/c1-2-17-13(16)11-10(7-18-12(11)15)8-3-5-9(14)6-4-8/h3-7H,2,15H2,1H3
(3)InChIKey: YHJWJJKFFNCDCK-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C13H12ClNO2S/c1-2-17-13(16)11-10(7-18-12(11)15)8-3-5-9(14)6-4-8/h3-7H,2,15H2,1H3
(5)Std. InChIKey: YHJWJJKFFNCDCK-UHFFFAOYSA-N

Product Name

2-AMINO-4-(4-CHLORO-PHENYL)-THIOPHENE-3-CARBOXYLIC ACID ETHYL ESTER

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

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