benzoylurea

• ChemBase ID: 302238
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: c1ccc(cc1)C(=O)NC(=O)N
• Canonical SMILES: O=C(c1ccccc1)NC(=O)N
• InChI: InChI=1S/C8H8N2O2/c9-8(12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12)
• InChIKey: HRYILSDLIGTCOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzoylurea
• IUPAC Traditional name: benzoylurea
• Synonyms: Benzoylurea; 苯甲酰脲

Database IDs

• CAS Number: 614-22-2
• EC Number: 210-372-8
• MDL Number: MFCD00025441
• Beilstein Number: 2045538

CALCULATED PROPERTIES

• Acid pKa: 10.882348
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.4789468
• LogD (pH = 7.4): 0.47880724
• Log P: 0.4789489
• Molar Refractivity: 43.379 cm^3
• Polarizability: 16.240396 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209-210°C

Safety Information

• RTECS: YR9070000
• TSCA Listed: 否

Product Information

• Purity: 97%