1,3-Diethylurea - ≥97% , CAS No.623-76-7

CAS: 623-76-7 Cat. No.: D108032 Fórmula: C₅H₁₂N₂O Peso molecular: 116.16 Beilstein Registry Number: 4115 Número CE: 210-811-3

GRADE & PURITY ≥97%

Synonyms

N,N'-Diethylurea | 1,3-Diethylurea

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

N,N'-Diethylurea | 1,3-Diethylurea

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥97%

Nomes e identificadores

• Pubchem Sid: 488181580
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181580
• Sorrisos canónicos: CCNC(=O)NCC
• IUPAC Name: 1,3-diethylurea
• InChIKey: ZWAVGZYKJNOTPX-UHFFFAOYSA-N
• INCHI: 1S/C5H12N2O/c1-3-6-5(8)7-4-2/h3-4H2,1-2H3,(H2,6,7,8)
• SMILES isoméricas: CCNC(=O)NCC
• WGK Alemanha: 3
• RTECS: YS9354000
• Peso molecular: 116.16
• Beilstein: 4115
• Reaxy-Rn: 1744741
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1744741&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Organic carbonic acids and derivatives
      • Subclass Ureas

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Organic carbonic acids and derivatives
• Subclass: Ureas
• Intermediate Tree Nodes: Not available
• Direct Parent: Ureas
• Alternative Parents: Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Urea - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as ureas. These are compounds containing two amine groups joined by a carbonyl (C=O) functional group.
• External Descriptors: Not available

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

Propriedades químicas e físicas

• Ponto de fusão (°C): 112°C
• Peso molecular: 116.160 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 116.095 Da
• Monoisotopic Mass: 116.095 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 64.800
• 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

Referências

1. Yuan Lei, Yi Wang, Anqian Yuan, Shiwei Zhao, Yue Chen, Yao Xiao, Liang Jiang, Jingxin Lei.  (2022)  Solving the difficult recyclability of conventional thermosetting polyurea elastomers based on commercial raw materials in a facile way.  Journal of Materials Chemistry A,  10  (12): (6713-6723).  [PMID:] [10.1039/D1TA09456D]

Perguntas frequentes

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 623-76-7, the molecular formula is C5H12N2O, and the molecular weight is 116.16 g/mol. InChIKey ZWAVGZYKJNOTPX-UHFFFAOYSA-N.

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.