1-(4-chlorophenyl)-3-(prop-2-yn-1-yl)urea

• ChemBase ID: 263181
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: C(=O)(Nc1ccc(Cl)cc1)NCC#C
• Canonical SMILES: C#CCNC(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C10H9ClN2O/c1-2-7-12-10(14)13-9-5-3-8(11)4-6-9/h1,3-6H,7H2,(H2,12,13,14)
• InChIKey: MQTMRZVIJKJISA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-(prop-2-yn-1-yl)urea
• IUPAC Traditional name: 1-(4-chlorophenyl)-3-(prop-2-yn-1-yl)urea
• Synonyms: 1-(4-chlorophenyl)-3-prop-2-yn-1-ylurea

Database IDs

• MDL Number: MFCD01676519
• PubChem SID: 164319091
• PubChem CID: 3044355

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.464212
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.9332144
• LogD (pH = 7.4): 1.9332141
• Log P: 1.9332144
• Molar Refractivity: 56.8794 cm^3
• Polarizability: 20.811893 Å^3
• Polar Surface Area: 41.13 Å^2

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 2.716

Product Information

• Purity: 95%