N-(3-ethynylphenyl)acetamide

• ChemBase ID: 42278
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: C(#C)c1cc(NC(=O)C)ccc1
• Canonical SMILES: C#Cc1cccc(c1)NC(=O)C
• InChI: InChI=1S/C10H9NO/c1-3-9-5-4-6-10(7-9)11-8(2)12/h1,4-7H,2H3,(H,11,12)
• InChIKey: KPCKMWGCLHYFCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethynylphenyl)acetamide
• IUPAC Traditional name: N-(3-ethynylphenyl)acetamide
• Synonyms: N-(3-Ethynylphenyl)acetamide; N-(3-Ethynylphenyl)acetamide; 3-(Acetamido)phenylacetylene; 3'-Ethynylacetanilide 95%

Database IDs

• CAS Number: 70933-58-3
• MDL Number: MFCD00831583
• PubChem SID: 162047041
• PubChem CID: 2726447

CALCULATED PROPERTIES

• Acid pKa: 14.127956
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3617915
• LogD (pH = 7.4): 1.3617914
• Log P: 1.3617915
• Molar Refractivity: 46.0933 cm^3
• Polarizability: 17.782698 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 93 °C; 92-93°C

Safety Information

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

Product Information

• Purity: > 95%; >95%