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

• ChemBase ID: 88050
• Molecular Formular: C10H7NO
• Molecular Mass: 157.16868
• Monoisotopic Mass: 157.05276385
• SMILES: O(c1ccc(cc1)C#N)CC#C
• Canonical SMILES: C#CCOc1ccc(cc1)C#N
• InChI: InChI=1S/C10H7NO/c1-2-7-12-10-5-3-9(8-11)4-6-10/h1,3-6H,7H2
• InChIKey: NTMNTKKDAFBUSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(prop-2-yn-1-yloxy)benzonitrile
• IUPAC Traditional name: 4-(prop-2-yn-1-yloxy)benzonitrile
• Synonyms: 3-(4-Cyanophenoxy)-1-propyne 97%

Database IDs

• MDL Number: MFCD00174280
• PubChem SID: 162075090
• PubChem CID: 2735868

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: 17.259117 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant