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42122-73-6

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Basic Information
CAS No.: 42122-73-6
Name: DIETHYL 5-AMINOISOPHTHALATE HYDROCHLORIDE
Article Data: 21
Molecular Structure:
Molecular Structure of 42122-73-6 (DIETHYL 5-AMINOISOPHTHALATE HYDROCHLORIDE)
Formula: C12H15NO4
Molecular Weight: 237.255
Synonyms: 1,3-Benzenedicarboxylicacid, 5-amino-, diethyl ester (9CI);Isophthalic acid, 5-amino-, diethyl ester(6CI);3,5-Bis(ethoxycarbonyl)aniline;Diethyl 5-aminoisophthalate;diethyl 5-aminobenzene-1,3-dicarboxylate;5-Amino-isophthalic acid diethyl ester;ethyl 5-amino-3-(ethoxycarbonyl)benzoate;
Density: 1.183 g/cm3
Melting Point: >300 °C
Boiling Point: 388.7 °C at 760 mmHg
Flash Point: 183.1 °C
PSA: 78.62000
LogP: 2.20340
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Specification

The 1,3-Benzenedicarboxylicacid, 5-amino-, 1,3-diethyl ester, with the CAS registry number 42122-73-6, is also known as 5-Amino-isophthalic acid diethyl ester. This chemical's molecular formula is C12H15NO4 and molecular weight is 237.25. What's more, its systematic name is diethyl 5-aminobenzene-1,3-dicarboxylate.

Physical properties of 1,3-Benzenedicarboxylicacid, 5-amino-, 1,3-diethyl ester are: (1)ACD/LogP: 2.43; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 55.84 Å2; (7)Index of Refraction: 1.544; (8)Molar Refractivity: 63.3 cm3; (9)Molar Volume: 200.5 cm3; (10)Polarizability: 25.09×10-24 cm3; (11)Surface Tension: 46 dyne/cm; (12)Density: 1.183 g/cm3; (13)Flash Point: 183.1 °C; (14)Enthalpy of Vaporization: 63.79 kJ/mol; (15)Boiling Point: 388.7 °C at 760 mmHg; (16)Vapour Pressure: 3.02E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(OCC)c1cc(cc(N)c1)C(=O)OCC
(2)InChI: InChI=1/C12H15NO4/c1-3-16-11(14)8-5-9(7-10(13)6-8)12(15)17-4-2/h5-7H,3-4,13H2,1-2H3
(3)InChIKey: VQRVPAXIXNQFHI-UHFFFAOYAI