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Basic Information
CAS No.: 68157-60-8
Name: Forchlorfenuron
Article Data: 4
Molecular Structure:
Molecular Structure of 68157-60-8 (Forchlorfenuron)
Formula: C12H10ClN3O
Molecular Weight: 247.684
Synonyms: SKW 20010;1-(2-chloropyridin-4-yl)-3-phenyl-urea;4PU30;Forchlorfenuron (KT-30);KT-30;N-(2-Chloro-4-pyridyl)-N'-phenylurea;Forchior fennron;Urea, N-(2-chloro-4-pyridinyl)-N-phenyl-;KT 30 (plant growth regulator);CPPU;
EINECS: 614-346-0
Density: 1.415 g/cm3
Melting Point: 170-172 °C
Boiling Point: 308.418 °C at 760 mmHg
Flash Point: 140.326 °C
Appearance: white crystals
Hazard Symbols: IrritantXi
Risk Codes: 36/37
Safety: 26-36
Transport Information: UN3077 9/PG 3
PSA: 54.02000
LogP: 3.52500
Synthetic route
26452-80-2

2,4-dichloropyridine

64-10-8

phenyl carbamate

A

N-(4-chloropyridin-2-yl)-N'-phenylurea

B

68157-60-8

N-(2-chloro-4-pyridyl)-N'-phenylurea

Conditions
ConditionsYield
With 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; sodium t-butanolate; palladium diacetate In 1,4-dioxane at 100℃; for 3.5h;A 80%
B 6%
68157-60-8

N-(2-chloro-4-pyridyl)-N'-phenylurea

3-(2-chloropyridin-4-yl)-5-methyl-1-phenyl-1,3,5-triazin-2-one

Conditions
ConditionsYield
With formaldehyd; methylamine In methanol
68157-60-8

N-(2-chloro-4-pyridyl)-N'-phenylurea

Reaxys ID: 31949060

Reaxys ID: 31949060

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: chlorosulfonic acid / dichloromethane / 3 h / 20 - 40 °C
View Scheme
68157-60-8

N-(2-chloro-4-pyridyl)-N'-phenylurea

C12H10ClN3O4S

Conditions
ConditionsYield
With chlorosulfonic acid In dichloromethane at 20 - 40℃; for 3h;
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    Product name: Forchlorfenuron CAS No.:68157-60-8 Molecule Formula:C12H10ClN3O Molecule Weight:247.68 Purity: 99% Package: 25kg/drum Description:White crystalline powder Manufacture Standards:Enterprise Standard TESTING ITEMS

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Specification

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%.

Forchlorfenuron can be prepared by 2,4-dichloro-pyridine and phenylurea at the temperature of 100 °C

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:  

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 500mg/kg (500mg/kg) SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE

BEHAVIORAL: MUSCLE WEAKNESS

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
National Technical Information Service. Vol. OTS0543084,