[(4-methylphenyl)methyl]urea

• ChemBase ID: 42117
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: C(=O)(NCc1ccc(cc1)C)N
• Canonical SMILES: NC(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C9H12N2O/c1-7-2-4-8(5-3-7)6-11-9(10)12/h2-5H,6H2,1H3,(H3,10,11,12)
• InChIKey: CWQOSUOSPHUYTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methylphenyl)methyl]urea
• IUPAC Traditional name: (4-methylphenyl)methylurea
• Synonyms: N-(4-Methylbenzyl)urea; [(4-methylphenyl)methyl]urea

Database IDs

• CAS Number: 54582-34-2
• MDL Number: MFCD01314625
• PubChem SID: 162046880
• PubChem CID: 1484502

CALCULATED PROPERTIES

• Acid pKa: 15.495208
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.0977367
• LogD (pH = 7.4): 1.0977367
• Log P: 1.0977367
• Molar Refractivity: 47.6931 cm^3
• Polarizability: 18.11404 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C; 198 - 199 °C; 198-199°C
• Hydrophobicity(logP): 1.233

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%