3-(prop-2-yn-1-yloxy)benzonitrile

• ChemBase ID: 261105
• Molecular Formular: C10H7NO
• Molecular Mass: 157.16868
• Monoisotopic Mass: 157.05276385
• SMILES: N#Cc1cc(OCC#C)ccc1
• Canonical SMILES: C#CCOc1cccc(c1)C#N
• InChI: InChI=1S/C10H7NO/c1-2-6-12-10-5-3-4-9(7-10)8-11/h1,3-5,7H,6H2
• InChIKey: HROAIHLPIWAREZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-yn-1-yloxy)benzonitrile
• IUPAC Traditional name: 3-(prop-2-yn-1-yloxy)benzonitrile
• Synonyms: 3-(prop-2-yn-1-yloxy)benzonitrile

Database IDs

• MDL Number: MFCD09936976
• PubChem SID: 164317015
• PubChem CID: 24698174

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8997538
• LogD (pH = 7.4): 1.8997538
• Log P: 1.8997538
• Molar Refractivity: 45.823 cm^3
• Polarizability: 17.259907 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 2.419

Product Information

• Purity: 95%