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96-31-1

Basic Information
CAS No.: 96-31-1
Name: 1,3-Dimethylurea
Molecular Structure:
Molecular Structure of 96-31-1 (1,3-Dimethylurea)
Formula: C3H8N2O
Molecular Weight: 88.11
Synonyms: Urea,1,3-dimethyl- (8CI);N,N'-Dimethylurea;NSC 14910;NSC 24823;Symmetric dimethylurea;sym-Dimethylurea;
EINECS: 202-498-7
Density: 0.949 g/cm3
Melting Point: 101-104 °C(lit.)
Boiling Point: 269 °C at 760 mmHg
Flash Point: 124.3 °C
Solubility: 765 g/L (21.5 °C) in water
Appearance: white flake
Hazard Symbols:
Risk Codes: 62-63-68
Safety: 22-24/25
Transport Information:
PSA: 41.13000
LogP: 0.32700
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Consensus Reports

 1,3-Dimethylurea (CAS NO.96-31-1) is reported in EPA TSCA Inventory.

Specification

The 1,3-Dimethylurea, with CAS number of 96-31-1, can be called N,N'-Dimethylharnstoff ; N,N'-Dimethylurea ; Symmetric dimethylurea ; sym-Dimethylurea . It is a white crystal, 1,3-Dimethylurea (CAS NO.96-31-1) is an amide. Amides/imides react with azo and diazo compounds to generate toxic gases. Flammable gases are formed by the reaction of organic amides/imides with strong reducing agents. Amides are very weak bases (weaker than water). Imides are less basic yet and in fact react with strong bases to form salts. That is, they can react as acids. Mixing amides with dehydrating agents such as P2O5 or SOCl2 generates the corresponding nitrile. The combustion of these compounds generates mixed oxides of nitrogen (NOx).

Properties of 1,3-Dimethylurea:
(1)H bond acceptors: 3; (2)H bond donors: 2; (3)Freely Rotating Bonds: 0; (4)Index of Refraction: 1.413; (5)Molar Refractivity: 23.16 cm3; (6)Molar Volume: 92.8 cm3; (7)Surface Tension: 27.4 dyne/cm; (8)Density: 0.949 g/cm3; (9)Flash Point: 124.3 °C; (10)Enthalpy of Vaporization: 50.71 kJ/mol; (11)Boiling Point: 269 °C at 760 mmHg; (12)Vapour Pressure: 0.00744 mmHg at 25°C; (13)EINECS: 202-498-7; (14)Melting point: 101-104 °C(lit.); (15)Storage temp: Store at RT. ; (16)Water Solubility: 765 g/L (21.5 oC); (17)BRN: 1740672; (18)Polar Surface Area: 23.55 Å2

Structure Descriptors of 1,3-Dimethylurea:
(1)SMILES:O=C(NC)NC;
(2)Std. InChI:InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6);
(3)Std. InChIKey:MGJKQDOBUOMPEZ-UHFFFAOYSA-N.

Toxicity of 1,3-Dimethylurea:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intraperitoneal 4962mg/kg (4962mg/kg) BEHAVIORAL: TREMOR

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

LUNGS, THORAX, OR RESPIRATION: CYANOSIS
Journal of Pharmacology and Experimental Therapeutics. Vol. 54, Pg. 188, 1935.
rat LD50 unreported > 2gm/kg (2000mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 19, Pg. 1073, 1969.

Use of 1,3-Dimethylurea:
1,3-Dimethylurea is used for synthesis of caffeine, theophylline, pharmachemicals, textile aids, herbicides and others. In the textile processing industry 1,3-dimethylurea is used as intermediate for the production of formaldehyde-free easy-care finishing agents for textiles. The estimated world production of DMU is estimated to be less than 25,000 tons.