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

Name
ETHYL 2-AMINO-4-(4-FLUOROPHENYL)THIOPHENE-3-CARBOXYLATE
EINECS 200-417-5
CAS No. 35978-33-7
Article Data11
CAS DataBase
Density 1.293 g/cm³
Solubility
Melting Point 92-95°C
Formula C₁₃H₁₂FNO₂S
Boiling Point 388.7 °C at 760 mmHg
Molecular Weight 265.308
Flash Point 188.9 °C
Transport Information UN 3335
Appearance yellow solid
Safety 22-26-36/37/39
Risk Codes 20/21/22-36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms Ethyl2-amino-4-(4-fluorophenyl)thiophene-3-carboxylate;ethyl 2-amino-4-(4-fluorophenyl)thiophene-3-carboxylate;3-Thiophenecarboxylic acid, 2-amino-4-(4-fluorophenyl)-, ethyl ester;ethyl 2-amino-4-(4-fluorophenyl)thiophene-3-carboxylate;
PSA 80.56000
LogP 3.89430

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

The 3-Thiophenecarboxylicacid, 2-amino-4-(4-fluorophenyl)-, ethyl ester, with the CAS registry number 35978-33-7, has the systematic name and IUPAC name of ethyl 2-amino-4-(4-fluorophenyl)thiophene-3-carboxylate. It is a kind of irritant chemical, and the molecular formula of the chemical is C₁₃H₁₂FNO₂S.

The characteristics of 3-Thiophenecarboxylicacid, 2-amino-4-(4-fluorophenyl)-, ethyl ester are as followings: (1)ACD/LogP: 3.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.08; (4)ACD/LogD (pH 7.4): 3.08; (5)ACD/BCF (pH 5.5): 128.12; (6)ACD/BCF (pH 7.4): 128.12; (7)ACD/KOC (pH 5.5): 1122.61; (8)ACD/KOC (pH 7.4): 1122.62; (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: 1.596; (14)Molar Refractivity: 69.86 cm³; (15)Molar Volume: 205 cm³; (16)Polarizability: 27.69×10^-24cm³; (17)Surface Tension: 48.5 dyne/cm; (18)Density: 1.293 g/cm³; (19)Flash Point: 188.9 °C; (20)Enthalpy of Vaporization: 63.8 kJ/mol; (21)Boiling Point: 388.7 °C at 760 mmHg; (22)Vapour Pressure: 3E-06 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Fc2ccc(c1c(c(sc1)N)C(=O)OCC)cc2
(2)InChI: InChI=1/C13H12FNO2S/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: CJMZLCRLBNZJQR-UHFFFAOYAZ

Product Name

ETHYL 2-AMINO-4-(4-FLUOROPHENYL)THIOPHENE-3-CARBOXYLATE

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

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