1,3-Dimethylurea 1,3-Dimethylurea

Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:96-31-1

MDL number:MFCD00008286

EINECS number:202-498-7

RTECS number:YS9868000

BRN number:1740672

PubChem ID:None

Physical property data

1. Character: white crystal

2. Density (g/mL, 20℃): 1.142

3. Relative vapor density (g/mL, air=1) : Undetermined

4. Melting point (ºC): 106

5. Boiling point (ºC, normal pressure): 268-270

6. Boiling point (ºC , kPa): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): 157

9. Specific rotation (º ): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg,ºC): Undetermined

12. Saturated vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: soluble in water, ethanol , acetone, benzene and ethyl acetate, etc., are insoluble in ether and gasoline.

Toxicological data

1. Acute toxicity: rat LD50: >2mg/kg; mouse intraperitoneal LDLo: 4962mg/kg;

2. Reproductive toxicity

Rat oral TDLo : 2mg/kg (12 days after conception in female rats); Oral TDLo in mice: 2mg/kg (10 days after conception in female rats);

3. Mutagenicity

Chlamydia Gene mutation: 400mmol/L;

DNA suppression of human lymphocytes: 40mmol/L;

Ecological data

General remarks

Water hazard class 1 (German regulations) (self-assessment via list) The substance is slightly hazardous to water.

Do not allow undiluted or large amounts of product to come into contact with groundwater, waterways or sewage systems.

Even extremely small amounts of product seeping into the ground can pose a hazard to drinking water

Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 23.16

2. Molar volume (cm³/mol): 92.8

3. Isotonic specific volume (90.2K ): 212.4

4. Surface tension (dyne/cm): 27.4

5. Polarizability (10-24cm3): 9.18

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 2

6. Topological molecule polar surface area 41.1

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 46.8

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Avoid contact with oxides.

2.This product is slightly toxic. Packed in paper bags, 45kg per bag. Store and transport as general chemicals.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

Purpose

Pharmaceutical intermediates, also used in the production of fiber treatment agents. It is used in medicine to synthesize theophylline, caffeine and nifekaran hydrochloride.