| Canonical Smiles | C1=CC=C(C=C1)NNC(=O)N=NC2=CC=CC=C2 |
|---|---|
| IUPAC Name | 1-anilino-3-phenyliminourea |
| InChIKey | ZFWAHZCOKGWUIT-UHFFFAOYSA-N |
| INCHI | 1S/C13H12N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14H,(H,16,18) |
| Isomeric SMILES | C1=CC=C(C=C1)NNC(=O)N=NC2=CC=CC=C2 |
| WGK Germany | 3 |
| RTECS | LQ9420000 |
| Molecular Weight | 240.26 |
| Beilstein | 959475 |
| Reaxy-Rn | 959475 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=959475&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylhydrazines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylhydrazines |
| Alternative Parents | Semicarbazides Azo compounds Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylhydrazine - Semicarbazide - Azo compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylhydrazines. These are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group. |
| External Descriptors | Not available |
| Solubility | Soluble: benzene, alcohol, chloroform; insoluble in water |
|---|---|
| Sensitivity | Light sensitive |
| Melt Point(°C) | 157°C |
| Molecular Weight | 240.260 g/mol |
| XLogP3 | 3.600 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 240.101 Da |
| Monoisotopic Mass | 240.101 Da |
| Topological Polar Surface Area | 65.900 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 281.000 |
| 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 |
| 1. Feng Li, Zhen Wu, Xiaolong Tang, Xiangwei Li, Xingqiang Liu, Shuyuan Yu, Longfu Wei, Changlin Yu. (2023) Facile construction of a dual-Z-scheme TiO2/CaTi4O9/CaTiO3 heterojunction photocatalyst with superior photocatalytic performance for hydrogen production and Cr(VI) reduction. Journal of Water Process Engineering, [PMID:] [10.1016/j.jwpe.2023.104470] |
| 2. Yunxiao Ban, Zhijie Wan, Cong Ma, Yuzhen Wu, Haoran Chen. (2025) Research on the performance of coagulation with dual high molecular weight flocculant PAC-NPAM for the treatment of Cr (VI) containing wastewater in a magnetic levitation fixed bed. CHEMICAL ENGINEERING SCIENCE, [PMID:] [10.1016/j.ces.2025.121518] |
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