(3-ethynylphenyl)urea

• ChemBase ID: 286640
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: C(=O)(Nc1cc(C#C)ccc1)N
• Canonical SMILES: C#Cc1cccc(c1)NC(=O)N
• InChI: InChI=1S/C9H8N2O/c1-2-7-4-3-5-8(6-7)11-9(10)12/h1,3-6H,(H3,10,11,12)
• InChIKey: JXYKVQKWRHFXCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-ethynylphenyl)urea
• IUPAC Traditional name: 3-ethynylphenylurea
• Synonyms: (3-ethynylphenyl)urea

Database IDs

• MDL Number: MFCD09938578
• PubChem SID: 180672171
• PubChem CID: 21745510

CALCULATED PROPERTIES

• Acid pKa: 13.518068
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.0282459
• LogD (pH = 7.4): 1.0282456
• Log P: 1.0282459
• Molar Refractivity: 44.77 cm^3
• Polarizability: 17.074934 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 1.115

Product Information

• Purity: 95%