benzylurea

• ChemBase ID: 123287
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: C(=O)(NCc1ccccc1)N
• Canonical SMILES: NC(=O)NCc1ccccc1
• InChI: InChI=1S/C8H10N2O/c9-8(11)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10,11)
• InChIKey: RJNJWHFSKNJCTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzylurea
• IUPAC Traditional name: benzylurea
• Synonyms: 1-benzylurea; Benzylurea; 苄基脲

Database IDs

• CAS Number: 538-32-9
• EC Number: 208-689-1
• MDL Number: MFCD00007951
• Beilstein Number: 2208083
• Merck Index: 141147
• PubChem SID: 162217640
• PubChem CID: 10853

CALCULATED PROPERTIES

• Acid pKa: 15.374071
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.5843153
• LogD (pH = 7.4): 0.5843153
• Log P: 0.5843153
• Molar Refractivity: 42.6519 cm^3
• Polarizability: 16.350231 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-151°C

Safety Information

• RTECS: YS1780000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H303
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 98%