[(4-methoxyphenyl)methyl]urea

• ChemBase ID: 42115
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C(=O)(NCc1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)CNC(=O)N
• InChI: InChI=1S/C9H12N2O2/c1-13-8-4-2-7(3-5-8)6-11-9(10)12/h2-5H,6H2,1H3,(H3,10,11,12)
• InChIKey: WEYDYKHFODVPIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methoxyphenyl)methyl]urea
• IUPAC Traditional name: (4-methoxyphenyl)methylurea
• Synonyms: N-(4-Methoxybenzyl)urea

Database IDs

• CAS Number: 54582-35-3
• MDL Number: MFCD01314623
• PubChem SID: 162046878
• PubChem CID: 851839

CALCULATED PROPERTIES

• Acid pKa: 14.963386
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.42664406
• LogD (pH = 7.4): 0.42664406
• Log P: 0.42664406
• Molar Refractivity: 49.1151 cm^3
• Polarizability: 18.878729 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162 °C; 160-162°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%