(benzyloxy)urea

• ChemBase ID: 131037
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1ccc(cc1)CONC(=O)N
• Canonical SMILES: NC(=O)NOCc1ccccc1
• InChI: InChI=1S/C8H10N2O2/c9-8(11)10-12-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10,11)
• InChIKey: IXRIVZOKBPYSPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (benzyloxy)urea
• IUPAC Traditional name: benzyloxyurea
• Synonyms: Benzyloxyurea; 1-(Benzyloxy)urea; 苄氧基脲

Database IDs

• CAS Number: 2048-50-2
• MDL Number: MFCD00047867
• PubChem SID: 24891578; 162225315
• PubChem CID: 231398

CALCULATED PROPERTIES

• Acid pKa: 11.6293
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.73541796
• LogD (pH = 7.4): 0.73539674
• Log P: 0.73541826
• Molar Refractivity: 44.0021 cm^3
• Polarizability: 17.058205 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: >99% (TLC); 97%