Diethylurea
Basic information
- CAS
50816-31-4- Standard SMILES
CCN(CC)C(N)=O- InChIKey
TUMNHQRORINJKE-UHFFFAOYSA-N- Molecular formula
- C5H12N2O
- Average molar mass
- 116.16 g/mol
- Monoisotopic mass
- 116.09496301
Names & identifiers
- Preferred name
- Diethylurea
- IUPAC
- 1,1-diethylurea
- English name
- 1,1-DIETHYLUREA
- Molecular formula
- C5H12N2O
- Molecular weight
- 116.16
Names & synonyms
Diethylurea50816-31-4RefChem:901293DTXSID901054251256-787-81,1-Diethylurea634-95-7N,N-Diethylureaasym-DiethylureaUrea, N,N-diethyl-UREA, 1,1-DIETHYL-3,3-diethylurea
Show more names
,1-Diethylurea1,1-diethyl-uren,n-diethyl-ureunsym-Diethylurea1,1-Diethylurea>
MFCD00007960NSC-165657EINECS 211-220-3NSC 165657BRN 1747730AI3-61341Urea,N-diethyl-Urea,1-diethyl-
Database identifiers
- CAS
50816-31-4、634-95-7- PubChem CID
- 12472
- DTXSID
DTXSID3060900- UNII
- SL9WDM474W
- EC Number
- 211-220-3、256-787-8
- Nikkaji
- J6.907H
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 46.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 78.5
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- 69 · 69-71 °C (lit.)
- Boiling point
- 130 °C · 130 °C / 3mmHg
- Density
- 0.975 · 0.975
- refractive index
- 1.4432 · 1.4432 (estimate)
- Flash point
- 60 ℃ · 60℃
- storage temp.
- 2 · 2-8°C
- solubility
- 50 g/L, · water: soluble50g/L, clear
- form
- powder to crystal
- pka
- 14.77 · 14.77±0.50(Predicted)
- color
- White to Almost white
- Water Solubility
- 50 g/L, · water: soluble 50g/L, clear
- InChI
- 1S/C5H12N2O/c1-3-7(4-2)5(6)8/h3-4H2,1-2H3,(H2,6,8)
- InChIKey
- TUMNHQRORINJKE-UHFFFAOYSA-N
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- YS9353900
- hs_code
- 29241900
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationUrea, N,N-diethyl-: ACTIVE
Applications
Uses1,1-Diethylurea forms molecular adduct with nitro-substituted aromatic carboxylic acids. Adduct hydrate of 1,1-diethylurea with pyrazine-2,3-dicarboxylic acid has been prepared and characterized using low-temperature single-crystal X-ray diffraction methods.
General Description1,1-Diethylurea forms molecular adduct with nitro-substituted aromatic carboxylic acids. Adduct hydrate of 1,1-diethylurea with pyrazine-2,3-dicarboxylic acid has been prepared and characterized using low-temperature single-crystal X-ray diffraction methods.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
1 records
Compound notes
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