3-amino-1-(2,4-dichlorophenyl)urea

• ChemBase ID: 58239
• Molecular Formular: C7H7Cl2N3O
• Molecular Mass: 220.05598
• Monoisotopic Mass: 218.99661722
• SMILES: c1c(cc(c(c1)NC(=O)NN)Cl)Cl
• Canonical SMILES: NNC(=O)Nc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C7H7Cl2N3O/c8-4-1-2-6(5(9)3-4)11-7(13)12-10/h1-3H,10H2,(H2,11,12,13)
• InChIKey: UQRODDZHYZHAKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2,4-dichlorophenyl)urea
• IUPAC Traditional name: 3-amino-1-(2,4-dichlorophenyl)urea
• Synonyms: N-(2,4-Dichlorophenyl)hydrazinecarboxamide; 3-amino-1-(2,4-dichlorophenyl)urea

Database IDs

• CAS Number: 732223-04-0
• MDL Number: MFCD11212622
• PubChem SID: 162063002
• PubChem CID: 21803192

CALCULATED PROPERTIES

• Acid pKa: 11.634789
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.7879586
• LogD (pH = 7.4): 1.7889868
• Log P: 1.7890244
• Molar Refractivity: 53.6914 cm^3
• Polarizability: 19.797392 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 1.541

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%