Forchlorfenuron

The Forchlorfenuron, with the CAS registry number 68157-60-8, is also known as N-(2-Chloro-4-pyridyl)-N'-phenylurea. It belongs to the product categories of Fine Chemical & Intermediates Biochemistry; Chloropyridines; Cytokinins; Halopyridines; Plant Growth Regulators; Plant Hormones; Agro-Products; Aromatics; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals. This chemical's molecular formula is C₁₂H₁₀ClN₃O and molecular weight is 247.68. What's more, its systematic name is 1-(2-Chloro-4-pyridinyl)-3-phenylurea. Its classification code is Plant Growth Regulator. This chemical is a plant growth regulator. It has been approved for use on kiwi fruit and grapes in the USA, and it has been associated with exploding watermelons in China. This substance should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides.

Physical properties of Forchlorfenuron are: (1)ACD/LogP: 3.202; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.20; (4)ACD/LogD (pH 7.4): 3.20; (5)ACD/BCF (pH 5.5): 159.66; (6)ACD/BCF (pH 7.4): 159.63; (7)ACD/KOC (pH 5.5): 1314.13; (8)ACD/KOC (pH 7.4): 1313.92; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 54.02 Å²; (13)Index of Refraction: 1.705; (14)Molar Refractivity: 68.059 cm³; (15)Molar Volume: 175.031 cm³; (16)Polarizability: 26.981×10^-24cm³; (17)Surface Tension: 64.2 dyne/cm; (18)Density: 1.415 g/cm³; (19)Flash Point: 140.326 °C; (20)Enthalpy of Vaporization: 54.909 kJ/mol; (21)Boiling Point: 308.418 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.

Preparation of Forchlorfenuron: this chemical can be prepared by 2,4-dichloro-pyridine and phenylurea at the temperature of 100 °C. This reaction will need reagent aq. t-BuONa xantphos and solvent dioxane with the reaction time of 3.5 hours. This reaction will also need catalyst Pd(OAc)₂. The yield is about 80%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes and respiratory system. 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)SMILES: Clc2nccc(NC(=O)Nc1ccccc1)c2
(2)Std. InChI: InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17)
(3)Std. InChIKey: GPXLRLUVLMHHIK-UHFFFAOYSA-N

The toxicity data is as follows: