1,1-diethylurea

• ChemBase ID: 104917
• Molecular Formular: C5H12N2O
• Molecular Mass: 116.16158
• Monoisotopic Mass: 116.09496301
• SMILES: CCN(CC)C(=O)N
• Canonical SMILES: CCN(C(=O)N)CC
• InChI: InChI=1S/C5H12N2O/c1-3-7(4-2)5(6)8/h3-4H2,1-2H3,(H2,6,8)
• InChIKey: TUMNHQRORINJKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diethylurea
• IUPAC Traditional name: N,N-diethylurea
• Synonyms: 1,1-Diethylurea; 1,1-DIETHYLUREA; 1,1-二乙基脲

Database IDs

• CAS Number: 634-95-7
• EC Number: 211-220-3
• MDL Number: MFCD00007960
• PubChem SID: 24855705; 162091851
• PubChem CID: 12472

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.20286585
• LogD (pH = 7.4): -0.20286582
• Log P: -0.20286582
• Molar Refractivity: 32.4332 cm^3
• Polarizability: 12.299049 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 16.457312

PROPERTIES

Physical Property

• Melting Point: 69-71 °C(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: YS9353900
• German water hazard class: 3

Product Information

• Purity: 97%
• Linear Formula: (C2H5)2NCONH2

DETAILS

Sigma Aldrich - 259454

Packaging
25 g in poly bottle