Name: 4-FLUORO-DL-PHENYLALANINE
SKU: 60-17-3

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Basic Information

Molecular Structure:
CAS No.:	60-17-3
Name:	4-FLUORO-DL-PHENYLALANINE

Formula:	C₉H₁₀FNO₂
Molecular Weight:	183.18
Synonyms:	4-Fluorophenylalanine;p-Fluorophenylalanine;4-Fluoro-dl-para-phenylalanine;D,L-p-Fluorophenylalanine;DL-p-Fluorophenylalanine;
EINECS:	200-459-9
Density:	1.293 g/cm³
Melting Point:	253-255oC
Boiling Point:	313.3 °C at 760 mmHg
Flash Point:	143.3 °C
PSA:	63.32000
LogP:	1.48040

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Specification

The Phenylalanine, 4-fluoro-, with the CAS registry number 60-17-3, is also known as p-Fluorophenylalanine. This chemical's molecular formula is C₉H₁₀FNO₂ and molecular weight is 183.18. What's more, its systematic name is 4-Fluorophenylalanine and its classification code is Mutation data.

Physical properties of Phenylalanine, 4-fluoro- are: (1)ACD/LogP: 1.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.33; (4)ACD/LogD (pH 7.4): -1.34; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 29.54 Å²; (13)Index of Refraction: 1.555; (14)Molar Refractivity: 45.48 cm³; (15)Molar Volume: 141.6 cm³; (16)Polarizability: 18.03×10^-24cm³; (17)Surface Tension: 51.2 dyne/cm; (18)Density: 1.293 g/cm³; (19)Flash Point: 143.3 °C; (20)Enthalpy of Vaporization: 58.53 kJ/mol; (21)Boiling Point: 313.3 °C at 760 mmHg; (22)Vapour Pressure: 0.000214 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1CC(C(=O)O)N)F
(2)InChI: InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)
(3)InChIKey: XWHHYOYVRVGJJY-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	> 1gm/kg (1000 mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 155, Pg. 135, 1967.