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926927-42-6

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Basic Information
CAS No.: 926927-42-6
Name: Ethyl 2-amino-8-(perfluoroethyl)-3H-benzo[b]azepine-4-carboxylate
Molecular Structure:
Molecular Structure of 926927-42-6 (Ethyl 2-amino-8-(perfluoroethyl)-3H-benzo[b]azepine-4-carboxylate)
Formula: C15H13F5N2O2
Molecular Weight: 348.272
Synonyms: Ethyl2-amino-8-(perfluoroethyl)-3H-benzo[b]azepine-4-carboxylate;
Density: 1.41 g/cm3
Boiling Point: 403 °C at 760 mmHg
Flash Point: 197.5 °C
PSA: 64.68000
LogP: 3.81550
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Specification

The Ethyl 2-amino-8-(perfluoroethyl)-3H-benzo[b]azepine-4-carboxylate with the cas number 926927-42-6 is also called 3H-1-Benzazepine-4-carboxylicacid, 2-amino-8-(1,1,2,2,2-pentafluoroethyl)-, ethyl ester. Its molecular formula is C15H13F5N2O2. The product's category is API intermediates.

The properties of the chemical are: (1)ACD/LogP: 2.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.75; (4)ACD/LogD (pH 7.4): 2.77; (5)ACD/BCF (pH 5.5): 71.59; (6)ACD/BCF (pH 7.4): 74.84; (7)ACD/KOC (pH 5.5): 730.71; (8)ACD/KOC (pH 7.4): 763.89; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 41.9 Å2; (13)Index of Refraction: 1.511; (14)Molar Refractivity: 74.01 cm3; (15)Molar Volume: 246.6 cm3; (16)Polarizability: 29.34×10-24cm3; (17)Surface Tension: 34.7 dyne/cm; (18)Enthalpy of Vaporization: 65.42 kJ/mol; (19)Vapour Pressure: 1.05×10-6 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)C(F)(F)c2cc1\N=C(\N)CC(=C\c1cc2)/C(=O)OCC
(2)InChI: InChI=1/C15H13F5N2O2/c1-2-24-13(23)9-5-8-3-4-10(14(16,17)15(18,19)20)7-11(8)22-12(21)6-9/h3-5,7H,2,6H2,1H3,(H2,21,22)
(3)InChIKey: ICZPANLPYRTVSF-UHFFFAOYAE