(4-methylphenyl)urea

• ChemBase ID: 52506
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: N(C(=O)N)c1ccc(cc1)C
• Canonical SMILES: NC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C8H10N2O/c1-6-2-4-7(5-3-6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
• InChIKey: DMSHKWHLXNDUST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methylphenyl)urea
• IUPAC Traditional name: 4-tolylurea
• Synonyms: 4-Methylphenylurea; 4-Methylphenylurea; p-Tolylurea; 对甲苯基脲

Database IDs

• CAS Number: 622-51-5
• EC Number: 210-739-2
• MDL Number: MFCD00025433
• Beilstein Number: 2208088
• PubChem SID: 162057269
• PubChem CID: 12148

CALCULATED PROPERTIES

• Acid pKa: 14.17372
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.3908321
• LogD (pH = 7.4): 1.390832
• Log P: 1.3908321
• Molar Refractivity: 44.6389 cm^3
• Polarizability: 16.263498 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-184°C; 182-183°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: YU4200000
• TSCA Listed: false; 否

Product Information

• Purity: 98+%