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Name |
2-Aminoisophthalic acid |
EINECS | N/A |
CAS No. | 397245-00-0 | Density | 1.551 g/cm3 |
PSA | 33.73000 | LogP | 2.21640 |
Solubility | N/A | Melting Point |
>350 °C |
Formula | C8H7NO4 | Boiling Point | 429.717 °C at 760 mmHg |
Molecular Weight | 181.15 | Flash Point | 213.685 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
[1-(2,6-Dimethoxybenzyl)piperidin-4-yl]methylamine;2-Aminoisophthalic acid; |
The CAS register number of 2-Aminoisophthalic acid is 397245-00-0. It also can be called as 4-Piperidinamine,1-[(2,6-dimethoxyphenyl)methyl]-N-methyl- and the systematic name about this chemical is 2-aminobenzene-1,3-dicarboxylic acid. The molecular formula about this chemical is C8H7NO4 and the molecular weight is 181.15.
Physical properties about 2-Aminoisophthalic acid are: (1)ACD/LogP: 1.32; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (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: 100.62Å2; (10)Index of Refraction: 1.684; (11)Molar Refractivity: 44.349 cm3; (12)Molar Volume: 116.773 cm3; (13)Polarizability: 17.581x10-24cm3; (14)Surface Tension: 87.714 dyne/cm; (15)Flash Point: 213.685 °C; (16)Enthalpy of Vaporization: 72.214 kJ/mol; (17)Boiling Point: 429.717 °C at 760 mmHg .
You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(c(c(c1)C(=O)O)N)C(=O)O
(2)InChI: InChI=1/C8H7NO4/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
(3)InChIKey: LDOMKUVUXZRECL-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C8H7NO4/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
(5)Std. InChIKey: LDOMKUVUXZRECL-UHFFFAOYSA-N