(2,4-dimethylphenyl)urea

• ChemBase ID: 52109
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: N(C(=O)N)c1c(cc(cc1)C)C
• Canonical SMILES: NC(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C9H12N2O/c1-6-3-4-8(7(2)5-6)11-9(10)12/h3-5H,1-2H3,(H3,10,11,12)
• InChIKey: GKEHHLJOYZDXMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-dimethylphenyl)urea
• IUPAC Traditional name: 2,4-dimethylphenylurea
• Synonyms: 2,4-Dimethylphenylurea; 2,4-Dimethylphenylurea; N-(2,4-dimethylphenyl)urea; 2,4-二甲基苯基脲

Database IDs

• CAS Number: 2990-02-5
• MDL Number: MFCD00025409
• PubChem SID: 162056872
• PubChem CID: 853638

CALCULATED PROPERTIES

• Acid pKa: 14.393334
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.9042535
• LogD (pH = 7.4): 1.9042534
• Log P: 1.9042535
• Molar Refractivity: 49.6801 cm^3
• Polarizability: 18.027666 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203-204°C dec.; 204-206°C; 215 - 217°C
• Hydrophobicity(logP): 1.283

Safety Information

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

Product Information

• Purity: 95%; 98%