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54405-44-6

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Basic Information
CAS No.: 54405-44-6
Name: 3-(3-NITRO-4-AMINO-PHENYL)-PROPIONIC ACID
Article Data: 2
Molecular Structure:
Molecular Structure of 54405-44-6 (3-(3-NITRO-4-AMINO-PHENYL)-PROPIONIC ACID)
Formula: C9H10N2O4
Molecular Weight: 210.19
Synonyms: benzenepropanoic acid, 4-amino-3-nitro-;3-(4-Amino-3-nitrophenyl)propanoic acid;
Density: 1.424 g/cm3
Boiling Point: 449.4 °C at 760 mmHg
Flash Point: 225.6 °C
PSA: 109.14000
LogP: 2.29860
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Specification

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