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Name |
4-Amino-3-nitrophenylpropionic acid |
EINECS | N/A |
CAS No. | 54405-44-6 | Density | 1.424 g/cm3 |
PSA | 109.14000 | LogP | 2.29860 |
Solubility | N/A | Melting Point |
N/A |
Formula | C9H10N2O4 | Boiling Point | 449.4 °C at 760 mmHg |
Molecular Weight | 210.19 | Flash Point | 225.6 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
benzenepropanoic acid, 4-amino-3-nitro-;3-(4-Amino-3-nitrophenyl)propanoic acid; |
Article Data | 2 |
The 4-Amino-3-nitrophenylpropionic acid, with the CAS registry number 54405-44-6, has the systematic name of 3-(4-amino-3-nitrophenyl)propanoic acid. It should stored at dry and cool environment. And the molecular formula of the chemical is C9H10N2O4.
The characteristics of 4-Amino-3-nitrophenylpropionic acid are as followings: (1)ACD/LogP: 1.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.53; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 17.76; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 6; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 109.14 Å2; (12)Index of Refraction: 1.634; (13)Molar Refractivity: 52.78 cm3; (14)Molar Volume: 147.5 cm3; (15)Polarizability: 20.92×10-24cm3; (16)Surface Tension: 70 dyne/cm; (17)Density: 1.424 g/cm3; (18)Flash Point: 225.6 °C; (19)Enthalpy of Vaporization: 74.62 kJ/mol; (20)Boiling Point: 449.4 °C at 760 mmHg; (21)Vapour Pressure: 7.31E-09 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=N(=O)c1cc(ccc1N)CCC(O)=O
(2)InChI: InChI=1/C9H10N2O4/c10-7-3-1-6(2-4-9(12)13)5-8(7)11(14)15/h1,3,5H,2,4,10H2,(H,12,13)
(3)InChIKey: SJVISUXJSCQKSC-UHFFFAOYAV