(3,4-dimethylphenyl)urea

• ChemBase ID: 250504
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: C(=O)(Nc1cc(c(cc1)C)C)N
• Canonical SMILES: NC(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C9H12N2O/c1-6-3-4-8(5-7(6)2)11-9(10)12/h3-5H,1-2H3,(H3,10,11,12)
• InChIKey: GPHGNFGNYRBWAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dimethylphenyl)urea
• IUPAC Traditional name: 3,4-dimethylphenylurea
• Synonyms: N-(3,4-dimethylphenyl)urea

Database IDs

• CAS Number: 114-79-4
• MDL Number: MFCD00025426
• PubChem SID: 164306414
• PubChem CID: 5218724

CALCULATED PROPERTIES

• Acid pKa: 14.18084
• 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: 18.027052 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 1.793

Product Information

• Purity: 95%