Forchlorfenuron - analytical standard , CAS No.68157-60-8

CAS: 68157-60-8 Cat. No.: F114698 Molecular Weight: 247.68 Beilstein Registry Number: 22(5)9,173 EC Number: 614-346-0

GRADE & PURITY Analytical standard

Synonyms

(4E)-1-methyl-4-(6-methylhept-5-en-2-ylidene)cyclohexene | 4PU30 cpd | NCGC00164383-01 | Forchlorfenuron (KT-30, CPPU) | 1-(2-Chloro-4-pyridyl)-3-phenylurea | AC-11699 | s5306 | Forchlorfenuron 10 microg/mL in Methanol | Forchlorfenuron | K62IP7463J | Q-2

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(4E)-1-methyl-4-(6-methylhept-5-en-2-ylidene)cyclohexene | 4PU30 cpd | NCGC00164383-01 | Forchlorfenuron (KT-30, CPPU) | 1-(2-Chloro-4-pyridyl)-3-phenylurea | AC-11699 | s5306 | Forchlorfenuron 10 microg/mL in Methanol | Forchlorfenuron | K62IP7463J | Q-2

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)NC(=O)NC2=CC(=NC=C2)Cl
• IUPAC Name: 1-(2-chloropyridin-4-yl)-3-phenylurea
• InChIKey: GPXLRLUVLMHHIK-UHFFFAOYSA-N
• 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)
• Isomeric SMILES: C1=CC=C(C=C1)NC(=O)NC2=CC(=NC=C2)Cl
• WGK Germany: 3
• RTECS: YS7182500
• Molecular Weight: 247.68
• Beilstein: 22(5)9,173
• Reaxy-Rn: 481338
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=481338&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Halopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Halopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-halopyridines
• Alternative Parents: Benzene and substituted derivatives Aryl chlorides Heteroaromatic compounds Isoureas Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halopyridine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Isourea - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidic acid derivative - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-halopyridines. These are organic compounds containing a pyridine ring substituted at the 2-position by a halogen atom.
• External Descriptors: a small molecule

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 172°C
• Molecular Weight: 247.680 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 247.051 Da
• Monoisotopic Mass: 247.051 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 256.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Baisen Chen, Rongxia Tan, Yufei Hu, Gongke Li.  (2023)  Chemiluminescence method based on the KIO4−K2CO3−Mn2+ reaction for rapid and sensitive determination of forchlorfenuron in dried fruit.  LUMINESCENCE,  38  (9): (1639-1646).  [PMID:37408366] [10.1002/bio.4551]

2. Yanmei Ren, Ping Xiang, Qilong Xie, Haixiu Yang, Shuhui Liu.  (2021)  Rapid analysis of forchlorfenuron in fruits using molecular complex-based dispersive liquid–liquid microextraction.  Food Additives and Contaminants Part A-Chemistry Analysis Control Exposure & Risk Assessment,      [PMID:33721551] [10.1080/19440049.2021.1876250]

3. Yueru Wang, Hansong Wang, Jiaxuan Chen, Bolun Mei, Yu Li, Tao Li, Baozeng Ren.  (2024)  Solid-liquid equilibrium of forchlorfenuron in four binary solvents: Experiments, hansen solubility parameter and molecular simulation.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2024.124739]

4. Qingqing Zhang, Xuejin Mao, Changrong Yuan, Jiexue Zhao, Hui Hu, Aiping Yan, Yuanxing Wang, Weiming Xiao.  (2022)  A simplified dispersive solid-phase extraction using a shaped zirconium-based metal–organic framework: Constructing a novel, facile and efficient method for detecting plant growth regulators in citrus fruits.  FOOD CHEMISTRY,      [PMID:36410219] [10.1016/j.foodchem.2022.134862]

5. Pengfei Li, Yanke Lu, Jiangxue Cao, Mengyuan Li, Chunliu Yang, Hongyuan Yan.  (2020)  Imidazolium ionic-liquid-modified phenolic resin for solid-phase extraction of thidiazuron and forchlorfenuron from cucumbers.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:32505285] [10.1016/j.chroma.2020.461192]

6. Li Zhibin, Li Shuying, Xiao Yufeng, Guo Junfeng, Zhou Jianchun, Chen Yang, Yang Juan, Gong Chunli, He Bing, Wu Yuyun, Gao Nannan, Yang Huan, Gao Limin, Hu Hua, Zhang Yunfang, Yang Shiming.  (2025)  Hypoxia exposure impairs male fertility via inhibiting Septin2-mediated spermatogonial proliferation.  Human Reproduction Open,      [PMID:40487848] [10.1093/hropen/hoaf027]