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120667-17-6

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Basic Information
CAS No.: 120667-17-6
Name: 4-PHOSPHONOMETHYL-D-PHENYLALANINE
Article Data: 1
Molecular Structure:
Molecular Structure of 120667-17-6 (4-PHOSPHONOMETHYL-D-PHENYLALANINE)
Formula: C10H14NO5P
Molecular Weight: 259.199
Synonyms: DL-Phenylalanine,4-(phosphonomethyl)-;4-(Phosphonomethyl)-DL-phenylalanine;Phosphonomethyl-phenylalanine;4-(phosphonomethyl)phenylalanine;p-(Phosphonomethyl)phenylalanine;phenylalanine, 4-(phosphonomethyl)-;
Density: 1.499g/cm3
Boiling Point: 544.7 °C at 760 mmHg
Flash Point: 283.2 °C
PSA: 130.66000
LogP: 1.01900
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Specification

The Phenylalanine,4-(phosphonomethyl)-, with the CAS registry number 120667-17-6, has the systematic name of 4-(phosphonomethyl)phenylalanine. It belongs to the product category of Amino Acids. And the molecular formula of the chemical is C10H14NO5P.

The characteristics of Phenylalanine,4-(phosphonomethyl)- are as followings: (1)# of Rule of 5 Violations: 1; (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: 6; (7)#H bond donors: 5; (8)#Freely Rotating Bonds: 6; (9)Polar Surface Area: 74.88 Å2; (10)Index of Refraction: 1.615; (11)Molar Refractivity: 60.35 cm3; (12)Molar Volume: 172.9 cm3; (13)Polarizability: 23.92×10-24cm3; (14)Surface Tension: 78.2 dyne/cm; (15)Density: 1.499 g/cm3; (16)Flash Point: 283.2 °C; (17)Enthalpy of Vaporization: 86.65 kJ/mol; (18)Boiling Point: 544.7 °C at 760 mmHg; (19)Vapour Pressure: 1.07E-12 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)C(N)Cc1ccc(cc1)CP(=O)(O)O
(2)InChI: InChI=1/C10H14NO5P/c11-9(10(12)13)5-7-1-3-8(4-2-7)6-17(14,15)16/h1-4,9H,5-6,11H2,(H,12,13)(H2,14,15,16)
(3)InChIKey: SAQLLHDEEMZENJ-UHFFFAOYAO