(3-amino-4-chlorophenyl)urea

• ChemBase ID: 262501
• Molecular Formular: C7H8ClN3O
• Molecular Mass: 185.61092
• Monoisotopic Mass: 185.03558957
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)N)N
• Canonical SMILES: NC(=O)Nc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C7H8ClN3O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,9H2,(H3,10,11,12)
• InChIKey: HEDZDBXQLRNBHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-amino-4-chlorophenyl)urea
• IUPAC Traditional name: 3-amino-4-chlorophenylurea
• Synonyms: (3-amino-4-chlorophenyl)urea

Database IDs

• MDL Number: MFCD09048871
• PubChem SID: 164318411
• PubChem CID: 16776424

CALCULATED PROPERTIES

• Acid pKa: 13.63993
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.65223914
• LogD (pH = 7.4): 0.6525255
• Log P: 0.65252936
• Molar Refractivity: 49.1029 cm^3
• Polarizability: 17.571184 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 0.717

Product Information

• Purity: 95%