1,3-Dimethylurea, 98%

• CAS: 96-31-1
• Catalog Number: ACM96311
• Category: Other Products
• Molecular Weight: 88.11g/mol
• Molecular Formula: (CH3NH)2CO;C3H8N2O
• Synonyms: AN-24343; MFCD00008286 (95+%); MGJKQDOBUOMPEZ-UHFFFAOYSA-N; EINECS 202-498-7; CJ-05979; N,N'-Dimethylharnstoff [German]; 1,3- paragraph signthorn(1/4)x>>uea; 1,3-Dimethylurea, 98%; CHEMBL1234380; TR-038605
• IUPAC Name: 1,3-dimethylurea
• SMILES: CNC(=O)NC
• InChI: InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)
• InChI Key: MGJKQDOBUOMPEZ-UHFFFAOYSA-N
• Melting Point: 226 ° F (NTP, 1992);108.0°C;108 DEG C;102-107 °C
• Density: 1.142 (NTP, 1992);1.142;1.1 g/cm³
• Solubility: greater than or equal to 100 mg/mL at 70° F (NTP, 1992);VERY SOL IN WATER & ALCOHOL;INSOL IN ETHER;Solubility in water, g/100ml at 21.5 °C: 76.5 (good)
• Application: 1,3-Dimethylurea, 98% serves as a versatile chemical utilized in various applications due to its role as an intermediate in organic synthesis. This compound, characterized by its colorless crystalline form, plays a critical part in the synthesis of caffeine, pharmaceutical products, textile aids, and herbicides, among others. Notably, in the textile industry, it is integral to the production of formaldehyde-free easy-care finishing agents. Furthermore, 1,3-Dimethylurea finds use in advanced chemical reactions, such as forming low melting mixtures with β-cyclodextrin derivatives for hydroformylation and Tsuji-Trost reactions, and synthesizing compounds via Biginelli condensation. Despite proposed applications in cosmetics, current consumer products containing up to 10% of 1,3-Dimethylurea are predominantly paints and cleaning agents, as recorded in the Swiss Product Register, highlighting its broader presence and utility in various fields.
• Storage: Store at RT.
• Color/Form: RHOMBIC BIPYRAMIDAL CRYSTALS FROM CHLOROFORM-ETHER;COLORLESS PRISMS
• Complexity: 46.8
• Covalently-Bonded Unit Count: 1
• EC Number: 202-498-7
• Exact Mass: 88.064g/mol
• H-Bond Acceptor: 1
• H-Bond Donor: 2
• Heavy Atom Count: 6
• ICSC Number: 1745
• Monoisotopic Mass: 88.064g/mol
• NSC Number: 24823
• Octanol Water Partition Coefficient: -0.49 (LogP);-0.78
• Physical Description: N,N'-DIMETHYLUREA is a colorless crystals. (NTP, 1992);OtherSolid; PelletsLargeCrystals;Solid;COLOURLESS-TO-WHITE CRYSTALLINE POWDER.
• Topological Polar Surface Area: 41.1A^2
• UNII: WAM6DR9I4X
• Vapor Pressure: Vapor pressure, Pa at 20 °C: 0.042

Synthetic Use

Upstream Synthesis Route 1

• 80981-25-5

• 51105-90-9
• 96-31-1

Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1983, p. 1293 - 1298

Upstream Synthesis Route 2

• 124-41-4
• 80981-25-5

• 51105-90-9
• 96-31-1

Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1983, p. 1293 - 1298

Downstream Synthesis Route 1

• 96-31-1
• 598-50-5

• 2434-53-9

Reference: [1] Journal of Molecular Structure, 1997, vol. 435, # 2, p. 133 - 141

Downstream Synthesis Route 2

• 100130-05-0
• 96-31-1

• 108128-95-6

Reference: [1]Patent: US2826580,1955,

Downstream Synthesis Route 3

• 601-79-6
• 96-31-1

• 7358-62-5

Reference: [1]Journal of the American Chemical Society,1941,vol. 63,p. 356

* For details of the synthesis route, please refer to the original source to ensure accuracy.