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79561-25-4

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Basic Information
CAS No.: 79561-25-4
Name: BOC-P-FLUORO-DL-PHE-OH
Article Data: 6
Molecular Structure:
Molecular Structure of 79561-25-4 (BOC-P-FLUORO-DL-PHE-OH)
Formula: C14H18FNO4
Molecular Weight: 283.3
Synonyms: Boc-dl-phe(p-f)-oh;
Density: 1.216 g/cm3
Boiling Point: 431.2 °C at 760 mmHg
Flash Point: 214.6 °C
PSA: 75.63000
LogP: 2.73700
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Specification

The Phenylalanine,N-[(1,1-dimethylethoxy)carbonyl]-4-fluoro-, with the CAS registry number of 79561-25-4, is also known as Boc-dl-phe(p-f)-oh. It belongs to the product categorie of Amino Acids. This chemical's molecular formula is C14H18FNO4 and molecular weight is 283.3. What's more, its systematic name is called N-(Tert-butoxycarbonyl)-4-fluorophenylalanine.

Physical properties about the Phenylalanine,N-[(1,1-dimethylethoxy)carbonyl]-4-fluoro- are: (1)ACD/LogP: 3.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.93; (4)ACD/LogD (pH 7.4): -0.54; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.58; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 55.84Å2; (13)Index of Refraction: 1.517; (14)Molar Refractivity: 70.45 cm3; (15)Molar Volume: 232.8 cm3; (16)Surface Tension: 43.1 dyne/cm; (17)Density: 1.216 g/cm3; (18)Flash Point: 214.6 °C; (19)Enthalpy of Vaporization: 72.39 kJ/mol; (20)Boiling Point: 431.2 °C at 760 mmHg; (21)Vapour Pressure: 3.36E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1) SMILES: Fc1ccc(cc1)CC(C(=O)O)NC(=O)OC(C)(C)C
(2)InChI:InChI=1/C14H18FNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)
(3) InChIKey: RCXSXRAUMLKRRL-UHFFFAOYAT