1,3-bis(hydroxymethyl)urea

• ChemBase ID: 108262
• Molecular Formular: C3H8N2O3
• Molecular Mass: 120.10722
• Monoisotopic Mass: 120.05349213
• SMILES: OCNC(=O)NCO
• Canonical SMILES: OCNC(=O)NCO
• InChI: InChI=1S/C3H8N2O3/c6-1-4-3(8)5-2-7/h6-7H,1-2H2,(H2,4,5,8)
• InChIKey: QUBQYFYWUJJAAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(hydroxymethyl)urea
• IUPAC Traditional name: dimethylol urea
• Synonyms: DMU; N,N′-Bis(hydroxymethyl)urea; 1,3-Bis(hydroxymethyl)urea; DIMETHYLOLUREA TECHNICAL GRADE; 1,3-Bis(hydroxymethyl)urea; Dimethylolurea; 1,3-双(羟甲基)脲; 二羟甲基脲; N,N′-双(羟甲基)脲; 1,3-双(羟甲基)脲

Database IDs

• CAS Number: 140-95-4
• EC Number: 205-444-0
• MDL Number: MFCD00014414
• Beilstein Number: 1811870
• PubChem SID: 24893902; 162088820; 24848937
• PubChem CID: 8827

CALCULATED PROPERTIES

• Acid pKa: 13.32887
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -2.076484
• LogD (pH = 7.4): -2.0764844
• Log P: -2.076484
• Molar Refractivity: 25.1396 cm^3
• Polarizability: 10.055241 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-128°C; 125 °C (dec.)(lit.); 137°C
• Flash Point: >100 °C; >212 °F

Safety Information

• German water hazard class: 1
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ~80% (HPLC); ≥95%; tech. 90%
• Grade: TECHNICAL; technical
• Linear Formula: HOCH2NHCONHCH2OH

DETAILS

Sigma Aldrich - D4879

包装
1 kg in poly bottle
100 g in poly bottle