1,3-DIMETHYLUREA

DESCRIPTION:

1,3-Dimethylurea appears as colorless crystals.
1,3-Dimethylurea is a member of the class of ureas that is urea substituted by methyl groups at positions 1 and 3.
Dimethylurea (DMU) (IUPAC systematic name: 1,3-Dimethylurea ) is a urea derivative and used as an intermediate in organic synthesis. 
1,3-Dimethylurea is a colorless crystalline powder with little toxicity.

CAS: 96-31-1
European Community (EC) Number: 202-498-7

SYNONYMS OF 1,3-DIMETHYLUREA:
1,3-DIMETHYLUREA,N,N'-Dimethylurea,96-31-1,sym-Dimethylurea,Urea, N,N'-dimethyl-,Symmetric dimethylurea,Urea, 1,3-dimethyl-,1,3-Dimethyl urea,N,N'-Dimethylharnstoff,dimethyl urea,N,N'-Dimethylharnstoff [German],NSC 14910,BRN 1740672,AI3-24386,MFCD00008286,WAM6DR9I4X,DTXSID5025156CHEBI:80472,Urea,3-dimethyl-,Urea,N'-dimethyl-,NSC-14910,1,3-Dimethylurea, 98%,WLN: 1MVM1,CCRIS 2509,HSDB 3423,EINECS 202-498-7,UNII-WAM6DR9I4X,Dimethylharnstoff,1.3-Dimethylurea,N,N-Dimethyl-Urea,1,3 dimethyl urea,N,N'-dimethyl urea,N,N'-dimethylurea,1,1'-Dimethylurea,1,3-Dimethylcarbamide,3k3g,bmse000248,EC 202-498-7,UREA,1,3-DIMETHYL,(CH3NH)2CO,DIMETHYLUREA, N,N'-N,N'-Dimethylurea, ~98%,,DTXCID605156,CHEMBL1234380,1,3-DIMETHYLUREA [HSDB],NSC14910,NSC24823,Tox21_200794,1,3-Dimethylurea;N,N'-Dimethylurea,BBL011513,NSC-24823,STL146629,AKOS000120912,CS-W013749,PB47928,CAS-96-31-1,NCGC00248834-01,NCGC00258348-01,SY004507,DB-225923,N,N inverted exclamation mark –Dimethylurea,N,N inverted exclamation marka-Dimethylurea,A4569,D0289,NS00005754,EN300-20740,P17517,ethyl 5-oxo-2,3-diphenyl-cyclopentanecarboxylate,A845576,N,N'-Dimethylurea, (sym.), >=99% (from N),Q419740,W-100145,N,N'-Dimethylurea, PESTANAL(R), analytical standard,F0001-2292,N,N'-Dimethylurea, (sym.), >=95.0% (HPLC), technical,InChI=1/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6

USES 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.

CHEMICAL AND PHYSICAL PROPERTIES OF 1,3-DIMETHYLUREA:

Molecular Weight
88.11 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
XLogP3
-0.5
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Hydrogen Bond Donor Count
2
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Hydrogen Bond Acceptor Count
1
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Rotatable Bond Count
0
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Exact Mass
88.063662883 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Monoisotopic Mass
88.063662883 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Topological Polar Surface Area
41.1Ų
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Heavy Atom Count
6
Computed by PubChem
Formal Charge
0
Computed by PubChem
Complexity
46.8
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Isotope Atom Count
0
Computed by PubChem
Defined Atom Stereocenter Count
0
Computed by PubChem
Undefined Atom Stereocenter Count
0
Computed by PubChem
Defined Bond Stereocenter Count
0
Computed by PubChem
Undefined Bond Stereocenter Count
0
Computed by PubChem
Covalently-Bonded Unit Count
1
Computed by PubChem
Compound Is Canonicalized
Yes
Chemical formula    C3H8N2O
Molar mass    88.110 g•mol−1
Appearance    Colorless, waxy crystals
Odor    Odorless
Density    1.142 g mL−1
Melting point    104.4 °C; 219.8 °F; 377.5 K
Boiling point    269.1 °C; 516.3 °F; 542.2 K
Solubility in water    765 g L−1
Magnetic susceptibility (χ)    -55.1•10−6 cm3/mol
Thermochemistry
Std enthalpy of
formation (ΔfH⦵298)    −312.1–−312.1 kJ mol−1
Std enthalpy of
combustion (ΔcH⦵298)    −2.0145–−2.0089 MJ mol−1
Quality Level
200
Assay
≥99% (from N)
form
solid
reaction suitability
reagent type: ligand
reaction type: C-H Activation
bp
268-270 °C (lit.)
mp
101-104 °C (lit.)
103-107 °C

SMILES string
CNC(=O)NC
InChI
1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)
InChI key
MGJKQDOBUOMPEZ-UHFFFAOYSA-N
Assay (HClO₄)    ≥ 98.0 %
Melting range (lower value)    ≥ 102 °C
Melting range (upper value)    ≤ 107 °C
Identity (IR)    passes test
CAS# 96-31-1
Molecular formula: C3H8ON2
Molecular weight: 88.11
Appearance: White powder or flake
Assay (HPLC): > 95 %
N-Methylurea: < 1 %
Solubility (50%, H2O): Clear colorless solution
Water content: < 0.5 %
Storage: Room Temperature.
Stability: At least 2 years at R T.

SAFETY INFORMATION ABOUT CHARMOR PM40
First aid measures:
Description of first aid measures:
General advice:
Consult a physician. 
Show this safety data sheet to the doctor in attendance.
Move out of dangerous area:
 
If inhaled:
If breathed in, move person into fresh air. 
If not breathing, give artificial respiration.
Consult a physician.
In case of skin contact:
Take off contaminated clothing and shoes immediately. 
Wash off with soap and plenty of water.
Consult a physician.
 
In case of eye contact:
Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
Continue rinsing eyes during transport to hospital.
 
If swallowed:
Do NOT induce vomiting. 
Never give anything by mouth to an unconscious person. 
Rinse mouth with water. 
Consult a physician.
 
Firefighting measures:
Extinguishing media:
Suitable extinguishing media:
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides, Nitrogen oxides (NOx), Hydrogen chloride gas
 
Advice for firefighters:
Wear self-contained breathing apparatus for firefighting if necessary.
Accidental release measures:
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. 
 
Avoid breathing vapours, mist or gas. 
Evacuate personnel to safe areas.
 
Environmental precautions:
Prevent further leakage or spillage if safe to do so.
Do not let product enter drains.
Discharge into the environment must be avoided.
 
Methods and materials for containment and cleaning up:
Soak up with inert absorbent material and dispose of as hazardous waste. 
Keep in suitable, closed containers for disposal.
 
Handling and storage:
Precautions for safe handling:
Avoid inhalation of vapour or mist.
 
Conditions for safe storage, including any incompatibilities:
Keep container tightly closed in a dry and well-ventilated place. 
Containers which are opened must be carefully resealed and kept upright to prevent leakage.
Storage class (TRGS 510): 8A: Combustible, corrosive hazardous materials
 
Exposure controls/personal protection:
Control parameters:
Components with workplace control parameters
Contains no substances with occupational exposure limit values.
Exposure controls:
Appropriate engineering controls:
Handle in accordance with good industrial hygiene and safety practice.
Wash hands before breaks and at the end of workday.
 
Personal protective equipment:
Eye/face protection:
Tightly fitting safety goggles. 
Faceshield (8-inch minimum). 
Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).
 
Skin protection:
Handle with gloves. 
Gloves must be inspected prior to use. 
Use proper glove
removal technique (without touching glove's outer surface) to avoid skin contact with this product. 
Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. 
Wash and dry hands.
 
Full contact:
Material: Nitrile rubber
Minimum layer thickness: 0.11 mm
Break through time: 480 min
Material tested:Dermatril (KCL 740 / Aldrich Z677272, Size M)
Splash contact
Material: Nitrile rubber
Minimum layer thickness: 0.11 mm
Break through time: 480 min
Material tested:Dermatril (KCL 740 / Aldrich Z677272, Size M)
It should not be construed as offering an approval for any specific use scenario.
 
Body Protection:
Complete suit protecting against chemicals, The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection:
Where risk assessment shows air-purifying respirators are appropriate use a fullface respirator with multi-purpose combination (US) or type ABEK (EN 14387) respirator cartridges as a backup to engineering controls. 
 
If the respirator is the sole means of protection, use a full-face supplied air respirator. 
Use respirators and components tested and approved under appropriate government standards such as NIOSH (US) or CEN (EU).
Control of environmental exposure
Prevent further leakage or spillage if safe to do so. 
Do not let product enter drains.
Discharge into the environment must be avoided.
 
Stability and reactivity:
Chemical stability:
Stable under recommended storage conditions.
Incompatible materials:
Strong oxidizing agents:
Hazardous decomposition products:
Hazardous decomposition products formed under fire conditions. 
Carbon oxides, Nitrogen oxides (NOx), Hydrogen chloride gas.
 
Disposal considerations:
Waste treatment methods:
Product:
Offer surplus and non-recyclable solutions to a licensed disposal company. 
Contact a licensed professional waste disposal service to dispose of this material.
Contaminated packaging:
Dispose of as unused product.