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33890-03-8

Basic Information
CAS No.: 33890-03-8
Name: 4-Aminoisophthalic acid
Article Data: 15
Molecular Structure:
Molecular Structure of 33890-03-8 (4-Aminoisophthalic acid)
Formula: C8H7NO4
Molecular Weight: 181.148
Synonyms: 4-Aminobenzene-1,3-dicarboxylic acid;1,3-Benzenedicarboxylic acid, 4-amino-;
Density: 1.551 g/cm3
Melting Point: 336-337 ºC
Boiling Point: 458.1 °C at 760 mmHg
Flash Point: 230.8 °C
PSA: 100.62000
LogP: 1.24640
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Specification

The 4-Aminoisophthalic acid, with the CAS registry number 33890-03-8, is also known as 1,3-Benzenedicarboxylic acid, 4-amino-. This chemical's molecular formula is C8H7NO4 and molecular weight is 181.15. What's more, its systematic name is 4-aminobenzene-1,3-dicarboxylic acid.

Physical properties of 4-Aminoisophthalic acid are: (1)ACD/LogP: 1.20; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/KOC (pH 5.5): 1.07; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 5; (7)#H bond donors: 4; (8)#Freely Rotating Bonds: 3; (9)Polar Surface Area: 55.84 Å2; (10)Index of Refraction: 1.684; (11)Molar Refractivity: 44.34 cm3; (12)Molar Volume: 116.7 cm3; (13)Surface Tension: 87.7 dyne/cm; (14)Density: 1.551 g/cm3; (15)Flash Point: 230.8 °C; (16)Enthalpy of Vaporization: 75.69 kJ/mol; (17)Boiling Point: 458.1 °C at 760 mmHg; (18)Vapour Pressure: 3.47E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1cc(ccc1N)C(=O)O
(2)InChI: InChI=1S/C8H7NO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
(3)InChIKey: BDBLLWHZWCBDAR-UHFFFAOYSA-N