3-amino-1-(2,4,6-trichlorophenyl)urea

• ChemBase ID: 283224
• Molecular Formular: C7H6Cl3N3O
• Molecular Mass: 254.50104
• Monoisotopic Mass: 252.95764487
• SMILES: c1(c(cc(cc1Cl)Cl)Cl)NC(=O)NN
• Canonical SMILES: NNC(=O)Nc1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C7H6Cl3N3O/c8-3-1-4(9)6(5(10)2-3)12-7(14)13-11/h1-2H,11H2,(H2,12,13,14)
• InChIKey: LYZMZOMELGNPJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2,4,6-trichlorophenyl)urea
• IUPAC Traditional name: 3-amino-1-(2,4,6-trichlorophenyl)urea
• Synonyms: 3-amino-1-(2,4,6-trichlorophenyl)urea

Database IDs

• MDL Number: MFCD00060554
• PubChem SID: 180668755
• PubChem CID: 43163971

CALCULATED PROPERTIES

• Acid pKa: 10.908391
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.3920026
• LogD (pH = 7.4): 2.3929276
• Log P: 2.393069
• Molar Refractivity: 58.4962 cm^3
• Polarizability: 21.780151 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 2.254

Product Information

• Purity: 95%