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Phenylalanine, 4-nitro-, methyl ester

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Name

Phenylalanine, 4-nitro-, methyl ester

EINECS N/A
CAS No. 85317-52-8 Density 1.283 g/cm3
PSA 98.14000 LogP 1.86110
Solubility N/A Melting Point N/A
Formula C10H12N2O4 Boiling Point 360 °C at 760 mmHg
Molecular Weight 224.216 Flash Point 171.5 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 85317-52-8 (4-NITRO-PHENYLALANINE METHYL ESTER) Hazard Symbols N/A
Synonyms

Methyl 4-nitrophenylalaninate;4-Nitrophenylalanine, methyl ester;

Article Data 7

Phenylalanine, 4-nitro-, methyl ester Specification

The Phenylalanine, 4-nitro-, methyl ester, with the CAS registry number 85317-52-8, is also known as 4-Nitrophenylalanine, methyl ester. This chemical's molecular formula is C10H12N2O4 and molecular weight is 224.21. What's more, its systematic name is methyl 4-nitrophenylalaninate.

Physical properties of Phenylalanine, 4-nitro-, methyl ester are: (1)ACD/LogP:; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0.95; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 3.01; (7)ACD/KOC (pH 5.5): 8.33; (8)ACD/KOC (pH 7.4): 74.37; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 75.36 Å2; (13)Index of Refraction: 1.564; (14)Molar Refractivity: 56.88 cm3; (15)Molar Volume: 174.6 cm3; (16)Polarizability: 22.54×10-24cm3; (17)Surface Tension: 52.4 dyne/cm; (18)Density: 1.283 g/cm3; (19)Flash Point: 171.5 °C; (20)Enthalpy of Vaporization: 60.56 kJ/mol; (21)Boiling Point: 360 °C at 760 mmHg; (22)Vapour Pressure: 2.29E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1ccc(cc1)CC(N)C(=O)OC
(2)InChI: InChI=1S/C10H12N2O4/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15/h2-5,9H,6,11H2,1H3
(3)InChIKey: FUFUQQWIXMPZFU-UHFFFAOYSA-N

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