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

CAS: 623-76-7 Cat. No.: D108032 分子式: C₅H₁₂N₂O 分子量: 116.16 Beilstein Registry Number: 4115 EC番号: 210-811-3

GRADE & PURITY ≥97%

Synonyms

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

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

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

仕様と純度

≥97%

申し込み

N,N'-Diethylurea is used for synthesis of caffeine, theophylline, pharma chemicals, textile aids

保管条件

Room temperature

入荷

Normal

純度

≥97%

名前と識別子

パブケム・シド

488181580

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488181580

カノニカル・スマイル

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)

異性体SMILES

CCNC(=O)NCC

WGKドイツ

3

RTECS

YS9354000

分子量

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
    • 分類 Organic carbonic acids and derivatives
      • Subclass Ureas

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 融点（°C）: 112°C
• 分子量: 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

よくある質問

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.