(4-methoxyphenyl)urea

• ChemBase ID: 109758
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: COc1ccc(NC(=O)N)cc1
• Canonical SMILES: COc1ccc(cc1)NC(=O)N
• InChI: InChI=1S/C8H10N2O2/c1-12-7-4-2-6(3-5-7)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
• InChIKey: PGUKYDVWVXRPKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxyphenyl)urea
• IUPAC Traditional name: urea, (4-methoxyphenyl)-
• Synonyms: o-METHOXYPHENYLUREA; 1-(4-methoxyphenyl)urea; 4-Methoxyphenylurea; 4-甲氧基苯脲

Database IDs

• CAS Number: 1566-42-3
• EC Number: 216-368-2
• MDL Number: MFCD00014789
• Beilstein Number: 2803938
• PubChem SID: 162095354
• PubChem CID: 74066

CALCULATED PROPERTIES

• Acid pKa: 14.443071
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7197394
• LogD (pH = 7.4): 0.7197394
• Log P: 0.7197394
• Molar Refractivity: 46.0609 cm^3
• Polarizability: 17.033932 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-168°C

Safety Information

• RTECS: YT6451200
• TSCA Listed: 否

Product Information

• Purity: 98+%