ALPHA-FLUOROCINNAMIC ACID

The 2-Propenoic acid,2-fluoro-3-phenyl-, with the CAS registry number 350-90-3, is also known as alpha-Fluorocinnamic acid. Its EINECS number is 206-508-0. It belongs to the product categories of C₉; Carbonyl Compounds; Carboxylic Acids. This chemical's molecular formula is C₉H₇FO₂ and molecular weight is 166.15. What's more, its systematic name is 2-Fluoro-3-phenylprop-2-enoic acid. It is stable at common pressure and temperature, and it should be sealed and stored in a cool, ventilated and dry place. It should be ensured that the workshop is well ventilated or equipped with exhaust device.

Physical properties of 2-Propenoic acid,2-fluoro-3-phenyl- are: (1)ACD/LogP: 2.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.9; (4)ACD/LogD (pH 7.4): -1.43; (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: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.585; (14)Molar Refractivity: 43.71 cm³; (15)Molar Volume: 130.2 cm³; (16)Polarizability: 17.32×10^-24 cm³; (17)Surface Tension: 45.1 dyne/cm; (18)Density: 1.275 g/cm³; (19)Flash Point: 128.7 °C; (20)Enthalpy of Vaporization: 55.82 kJ/mol; (21)Boiling Point: 289.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00103 mmHg at 25°C.

Preparation: this chemical can be prepared by α-Fluorzimtsaeureethylester. This reaction will need reagent aq. NaOH. The yield is about 96.5%.

Uses of 2-Propenoic acid,2-fluoro-3-phenyl-: it can be used to produce 2,3-dibromo-2-fluoro-3-phenyl-propionic acid at the temperature of 20 °C. It will need reagent Br₂ and solvent CHCl₃. The yield is about 96.5%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)C=C(C(=O)O)F
(2)InChI: InChI=1S/C9H7FO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,(H,11,12)
(3)InChIKey: QONCEXMULRJPPY-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	100 mg/kg (100 mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04783.