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

CAS: 96-31-1 Cat. No.: D104702 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
• Flash Point(°F): 314.6 °F
• Flash Point(°C): 157 °C
• Boil Point(°C): 268－270°C
• Melt Point(°C): 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

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