Basic information
- CAS
623-76-7- Standard SMILES
CCNC(=O)NCC- InChIKey
ZWAVGZYKJNOTPX-UHFFFAOYSA-N- Molecular formula
- C5H12N2O
- Average molar mass
- 116.16 g/mol
- Monoisotopic mass
- 116.09496301
Names & identifiers
- Preferred name
- sym-Diethylurea
- IUPAC
- 1,3-diethylurea
- English name
- 1,3-Diethylurea
- Molecular formula
- C5H12N2O
- Molecular weight
- 116.16
Names & synonyms
1,3-Diethylurea623-76-7N,N'-Diethylureasym-DiethylureaUrea, N,N'-diethyl-UREA, 1,3-DIETHYL-Urea, N,N'-diethylUrea, N,N'-diethyl (9CI)NSC 4291JWC8EN6FMEINECS 210-811-3BRN 1744741
Show more names
DiethylureaAKOS B0297191,3-diethyl-ureurea,n,n’-diethylDiethylurea, 1,3-Urea,N,N’-diethyl-
NSC-429DTXSID90211365symDiethylurean,n'diethylureaUrea, 1,3diethylUrea, N,N'diethylRefChem:890092Urea, N,N'diethyl (9CI)
Database identifiers
- CAS
623-76-7- PubChem CID
- 12194
- DTXSID
DTXSID90211365- UNII
- 1JWC8EN6FM
- EC Number
- 210-811-3
- Nikkaji
- J9.446C
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 41.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 64
Experimental & physicochemical properties
Boiling Point263 °C @760 [mm Hg]
Melting Point112.5 °C
Physical DescriptionWhite crystalline powder; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 112 · 112-113 °C (lit.)
- Boiling point
- 217.23 °C · 217.23°C (rough estimate)
- Density
- 1.0415 · 1.0415
- refractive index
- 1.4616 · 1.4616 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystaline
- pka
- 16.53 · 16.53±0.46(Predicted)
- color
- White to Almost white
- Water Solubility
- Soluble in water.
- BRN
- 1744741 · 1744741
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazards Summary
Causes general anesthesia and somnolence in intraperitoneal lethal-dose studies of mice (LDLo = 3,195 mg/kg); [RTECS] May cause irritation; [Alfa Aesar MSDS] See 1,3-Dibutyl-2-thiourea, and Trimethylthiourea, Tetramethylurea, and 1,3-Dimethylurea.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Safety & protection
Protective Action Criteria (PAC)
14 [mg/m3]
150 [mg/m3]
910 [mg/m3]
Toxicology
Adverse Effects
Chemistry & industry
Applications
UsesN,N'-Diethylurea is used for synthesis of caffeine, theophylline, pharma chemicals, textile aids
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
石家庄苏瑞化工有限公司15833970389 15833970389 · [email protected]
单县览铂生物科技有限公司15854067352 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
Related reactions
10 records
Compound notes
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