N,N′-Dimethylurea - ≥98% , CAS No.96-31-1

CAS: 96-31-1 Cat. No.: D104702 Formula: C₃H₈N₂O Molecular Weight: 88.11 Beilstein Registry Number: 1740672 EC Number: 202-498-7

GRADE & PURITY ≥98%

Synonyms

MFCD00008286 | N,N'-Dimethylurea | 1,3-Dimethyl urea | AI3-24386 | NSC 14910 | sym-Dimethylurea | WAM6DR9I4X | Symmetric dimethylurea | BRN 1740672 | 1,3-DIMETHYLUREA | N,N'-Dimethylharnstoff

Storage

Room temperature

Shipped In

Normal

Overview

Description
Crystal structure of N,N′-dimethylurea has one molecule in asymmetric unit and two halves are related by an axis of pseudosymmetry. Molecules in crystal are linked by hydrogen bonds.Normal coordinate analysis of N,N′-dimethylurea has been studied using Urey-Bradley force field.Nonlinear optical properties of have been investigated by second-harmonic generation in powder.

Application
N,N′-Dimethylurea can be used:As a starting material to synthesize N,N′-dimethyl-6-amino uracil.In combination with β-cyclodextrin derivatives, to form low melting mixtures (LMMs), which can be used as solvents for hydroformylation and Tsuji-Trost reactions.To synthesize N,N′-disubstituted-4-aryl-3,4-dihydropyrimidinones via Biginelli condensation under solvent-free conditions.

Specifications

Synonyms

MFCD00008286 | N,N'-Dimethylurea | 1,3-Dimethyl urea | AI3-24386 | NSC 14910 | sym-Dimethylurea | WAM6DR9I4X | Symmetric dimethylurea | BRN 1740672 | 1,3-DIMETHYLUREA | N,N'-Dimethylharnstoff

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

488180373

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180373

Canonical Smiles

CNC(=O)NC

IUPAC Name

1,3-dimethylurea

InChIKey

MGJKQDOBUOMPEZ-UHFFFAOYSA-N

INCHI

1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)

Isomeric SMILES

CNC(=O)NC

WGK Germany

1

RTECS

YS9868000

Molecular Weight

88.11

Beilstein

1740672

Reaxy-Rn

1740672

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1740672&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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
• Description: 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: 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

Chemical and Physical Properties

• Solubility: Soluble in Ethanol: 200 mg plus 4 ml
• Sensitivity: Hygroscopic
• x_flash_point_drop_fahrenheit: 314.6 °F
• x_flash_point_drop_centigrade: 157 °C
• x_boil_point_char: 268－270°C
• x_melt_point_char: 101-105°C
• Molecular Weight: 88.110 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 88.0637 Da
• Monoisotopic Mass: 88.0637 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 46.800
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% 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 are the CAS number, molecular formula and molecular weight?

The CAS Number is 96-31-1, the molecular formula is C3H8N2O, and the molecular weight is 88.11 g/mol. InChIKey MGJKQDOBUOMPEZ-UHFFFAOYSA-N.

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.