3-ethynylbenzamide

• ChemBase ID: 294663
• Molecular Formular: C9H7NO
• Molecular Mass: 145.15798
• Monoisotopic Mass: 145.05276385
• SMILES: O=C(N)c1cccc(C#C)c1
• Canonical SMILES: C#Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C9H7NO/c1-2-7-4-3-5-8(6-7)9(10)11/h1,3-6H,(H2,10,11)
• InChIKey: XDTSKHYMACGSGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethynylbenzamide
• IUPAC Traditional name: 3-ethynylbenzamide
• Synonyms: 3-Ethynylbenzamide

Database IDs

• CAS Number: 587878-75-9
• MDL Number: MFCD18207364
• PubChem SID: 180680194
• PubChem CID: 12065000

CALCULATED PROPERTIES

• Acid pKa: 14.307987
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9747209
• LogD (pH = 7.4): 0.97472143
• Log P: 0.9747214
• Molar Refractivity: 40.3087 cm^3
• Polarizability: 15.731935 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%