3-amino-1-(2-chlorophenyl)urea

• ChemBase ID: 40321
• Molecular Formular: C7H8ClN3O
• Molecular Mass: 185.61092
• Monoisotopic Mass: 185.03558957
• SMILES: C(=O)(Nc1c(Cl)cccc1)NN
• Canonical SMILES: NNC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C7H8ClN3O/c8-5-3-1-2-4-6(5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)
• InChIKey: GCGJAIHYYAKDOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2-chlorophenyl)urea
• IUPAC Traditional name: 3-amino-1-(2-chlorophenyl)urea
• Synonyms: N-(2-Chlorophenyl)-1-hydrazinecarboxamide

Database IDs

• CAS Number: 35580-76-8
• MDL Number: MFCD03791165
• PubChem SID: 162045084
• PubChem CID: 2757855

CALCULATED PROPERTIES

• Acid pKa: 11.65089
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.183914
• LogD (pH = 7.4): 1.1849431
• Log P: 1.1849797
• Molar Refractivity: 48.8866 cm^3
• Polarizability: 17.853891 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116 °C; 114-116°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%