4-FLUOROPHENYL ISOTHIOCYANATE

Reported in EPA TSCA Inventory.

The Isothiocyanic acid-p-fluorophenyl ester is an organic compound with the formula C₇H₄FNS. The IUPAC name of this chemical is 1-fluoro-4-isothiocyanatobenzene. With the CAS registry number 1544-68-9, it is also named as Benzene, 1-fluoro-4-isothiocyanato-. The product's categories are Phenyls & Phenyl-Het; Phenyl isocyanate & Phenyl isothiocyanate; Phenyls & Phenyl-Het; Organic Building Blocks; Sulfur Compounds; Thiocyanates/Isothiocyanates. Besides, it should be stored at temperature of 0 - 6 °C.

Physical properties about Isothiocyanic acid-p-fluorophenyl ester are: (1)ACD/LogP: 3.28; (2)ACD/LogD (pH 5.5): 3.28; (3)ACD/LogD (pH 7.4): 3.28; (4)ACD/BCF (pH 5.5): 183.15; (5)ACD/BCF (pH 7.4): 183.15; (6)ACD/KOC (pH 5.5): 1449.84; (7)ACD/KOC (pH 7.4): 1449.84; (8)#H bond acceptors: 1 ; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 44.45 Å²; (11)Index of Refraction: 1.552; (12)Molar Refractivity: 42.5 cm³; (13)Molar Volume: 132.8 cm3; (14)Polarizability: 16.84×10^-24cm³; (15)Surface Tension: 33 dyne/cm; (16)Density: 1.15 g/cm³; (17)Flash Point: 89.4 °C; (18)Enthalpy of Vaporization: 44.65 kJ/mol; (19)Boiling Point: 228.8 °C at 760 mmHg; (20)Vapour Pressure: 0.109 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-(diethylamino)-2-(p-fluorophenylimino)-1,3,2l⁵-dioxaphospholane. The reaction time is 7 hours by heating. The yield is about 86%.

Uses of Isothiocyanic acid-p-fluorophenyl ester: it can be used to produce 1-(4-fluoro-phenyl)-3-(3-hydroxy-propyl)-thiourea. It will need reagent diethyl ether. The yield is about 86%.

When you are using this chemical, please be cautious about it as the following:
It can cause burns. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical may cause sensitisation by inhalation. When you are using it, wear suitable gloves and eye/face protection and do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(\N=C=S)cc1
(2)InChI: InChI=1/C7H4FNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
(3)InChIKey: NFIUJHJMCQQYDL-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C7H4FNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
(5)Std. InChIKey: NFIUJHJMCQQYDL-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	56mg/kg (56mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00950,