3-(2-chloroethyl)-1-(4-cyanophenyl)urea

• ChemBase ID: 43716
• Molecular Formular: C10H10ClN3O
• Molecular Mass: 223.6589
• Monoisotopic Mass: 223.05123964
• SMILES: c1c(ccc(c1)NC(=O)NCCCl)C#N
• Canonical SMILES: ClCCNC(=O)Nc1ccc(cc1)C#N
• InChI: InChI=1S/C10H10ClN3O/c11-5-6-13-10(15)14-9-3-1-8(7-12)2-4-9/h1-4H,5-6H2,(H2,13,14,15)
• InChIKey: DMHSQTUNXMNMTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroethyl)-1-(4-cyanophenyl)urea
• IUPAC Traditional name: 3-(2-chloroethyl)-1-(4-cyanophenyl)urea
• Synonyms: N-(2-Chloroethyl)-N'-(4-cyanophenyl)urea

Database IDs

• CAS Number: 13908-43-5
• MDL Number: MFCD08689732
• PubChem SID: 162048479
• PubChem CID: 254304

CALCULATED PROPERTIES

• Acid pKa: 13.273266
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6216727
• LogD (pH = 7.4): 1.6216722
• Log P: 1.6216727
• Molar Refractivity: 59.5593 cm^3
• Polarizability: 21.874826 Å^3
• Polar Surface Area: 64.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147 °C; 145-147°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%