1,3-Benzenedicarboxylicacid, 5-amino-, 1,3-diethyl ester supplier

Name
DIETHYL 5-AMINOISOPHTHALATE HYDROCHLORIDE
EINECS
CAS No. 42122-73-6
Article Data21
CAS DataBase
Density 1.183 g/cm³
Solubility
Melting Point >300 °C
Formula C₁₂H₁₅NO₄
Boiling Point 388.7 °C at 760 mmHg
Molecular Weight 237.255
Flash Point 183.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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;
PSA 78.62000
LogP 2.20340

1,3-Benzenedicarboxylicacid, 5-amino-, 1,3-diethyl ester 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

Product Name

DIETHYL 5-AMINOISOPHTHALATE HYDROCHLORIDE

1,3-Benzenedicarboxylicacid, 5-amino-, 1,3-diethyl ester Specification

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