3-(2-chloroacetyl)-1-(3-ethynylphenyl)urea

• ChemBase ID: 234946
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: C(=O)(NC(=O)CCl)Nc1cc(C#C)ccc1
• Canonical SMILES: ClCC(=O)NC(=O)Nc1cccc(c1)C#C
• InChI: InChI=1S/C11H9ClN2O2/c1-2-8-4-3-5-9(6-8)13-11(16)14-10(15)7-12/h1,3-6H,7H2,(H2,13,14,15,16)
• InChIKey: IEQBTWUFOXXOAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroacetyl)-1-(3-ethynylphenyl)urea
• IUPAC Traditional name: 3-(2-chloroacetyl)-1-(3-ethynylphenyl)urea
• Synonyms: 3-(2-chloroacetyl)-1-(3-ethynylphenyl)urea

Database IDs

• MDL Number: MFCD11185622
• PubChem SID: 164290856
• PubChem CID: 43145962

CALCULATED PROPERTIES

• Acid pKa: 9.92531
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5541819
• LogD (pH = 7.4): 1.5529193
• Log P: 1.554198
• Molar Refractivity: 59.0891 cm^3
• Polarizability: 22.713058 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 2.484

Product Information

• Purity: 95%