1-(2-chlorophenyl)-3-(prop-2-yn-1-yl)urea

• ChemBase ID: 262727
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: C(=O)(Nc1c(Cl)cccc1)NCC#C
• Canonical SMILES: C#CCNC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C10H9ClN2O/c1-2-7-12-10(14)13-9-6-4-3-5-8(9)11/h1,3-6H,7H2,(H2,12,13,14)
• InChIKey: NWYZKPJAGXDLPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-3-(prop-2-yn-1-yl)urea
• IUPAC Traditional name: 1-(2-chlorophenyl)-3-(prop-2-yn-1-yl)urea
• Synonyms: 1-(2-chlorophenyl)-3-prop-2-yn-1-ylurea

Database IDs

• MDL Number: MFCD12913235
• PubChem SID: 164318637
• PubChem CID: 45792142

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.9332143
• LogD (pH = 7.4): 1.9332068
• Log P: 1.9332144
• Molar Refractivity: 56.8794 cm^3
• Polarizability: 20.82813 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.13277
• H Acceptors: 1
• H Donor: 2

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 2.156

Product Information

• Purity: 95%