(3-methoxyphenyl)urea

• ChemBase ID: 40884
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: C(=O)(Nc1cc(OC)ccc1)N
• Canonical SMILES: COc1cccc(c1)NC(=O)N
• InChI: InChI=1S/C8H10N2O2/c1-12-7-4-2-3-6(5-7)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
• InChIKey: WDHPVLQWHRHMEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methoxyphenyl)urea
• IUPAC Traditional name: 3-methoxyphenylurea
• Synonyms: N-(3-Methoxyphenyl)urea; 1-(3-Methoxyphenyl)urea

Database IDs

• CAS Number: 139-77-5
• MDL Number: MFCD00025423
• PubChem SID: 162045647
• PubChem CID: 101483

CALCULATED PROPERTIES

• Acid pKa: 13.326361
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7197394
• LogD (pH = 7.4): 0.7197389
• Log P: 0.7197394
• Molar Refractivity: 46.0609 cm^3
• Polarizability: 17.034786 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 139 °C; 138-139°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%; 95+%; 97%