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17639-39-3

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Basic Information
CAS No.: 17639-39-3
Name: 4-nitrophenyl glycinate
Article Data: 5
Molecular Structure:
Molecular Structure of 17639-39-3 (4-nitrophenyl glycinate)
Formula: C8H8N2O4
Molecular Weight: 196.163
Synonyms: Glycine,p-nitrophenyl ester (8CI);4-Nitrophenyl glycinate;p-Nitrophenyl glycinate;
Density: 1.375 g/cm3
Boiling Point: 358.7 °C at 760 mmHg
Flash Point: 170.7 °C
PSA: 98.14000
LogP: 1.68240
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Specification

The Glycine, 4-nitrophenylester, with the CAS registry number 17639-39-3, is also known as p-Nitrophenyl glycine ester. It belongs to the product categories of Amino Acid Derivatives; Amino Acids. This chemical's molecular formula is C8H8N2O4 and molecular weight is 196.16012. Its IUPAC name is called (4-nitrophenyl) 2-aminoacetate.

Physical properties of Glycine, 4-nitrophenylester: (1)ACD/LogP: 0.75; (2)ACD/LogD (pH 5.5): -0.47; (3)ACD/LogD (pH 7.4): 0.67; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1.82; (6)ACD/KOC (pH 5.5): 3.66; (7)ACD/KOC (pH 7.4): 50.75; (8)#H bond acceptors: 6; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 5; (11)Index of Refraction: 1.583; (12)Molar Refractivity: 47.67 cm3; (13)Molar Volume: 142.5 cm3; (14)Surface Tension: 57.9 dyne/cm; (15)Density: 1.375 g/cm3; (16)Flash Point: 170.7 °C; (17)Enthalpy of Vaporization: 60.42 kJ/mol; (18)Boiling Point: 358.7 °C at 760 mmHg; (19)Vapour Pressure: 2.5E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1[N+](=O)[O-])OC(=O)CN
(2)InChI: InChI=1S/C8H8N2O4/c9-5-8(11)14-7-3-1-6(2-4-7)10(12)13/h1-4H,5,9H2
(3)InChIKey: KGONNPXPJQKSGN-UHFFFAOYSA-N