1-phenylbut-3-yn-1-ol

• ChemBase ID: 265888
• Molecular Formular: C10H10O
• Molecular Mass: 146.1858
• Monoisotopic Mass: 146.07316494
• SMILES: C(#C)CC(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)CC#C
• InChI: InChI=1S/C10H10O/c1-2-6-10(11)9-7-4-3-5-8-9/h1,3-5,7-8,10-11H,6H2
• InChIKey: WBUZTCYOCCUTDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylbut-3-yn-1-ol
• IUPAC Traditional name: 1-phenylbut-3-yn-1-ol
• Synonyms: 1-phenylbut-3-yn-1-ol

Database IDs

• MDL Number: MFCD00041584
• PubChem SID: 164321798
• PubChem CID: 11019006

CALCULATED PROPERTIES

• Log P: 1.7824074
• Molar Refractivity: 44.8793 cm^3
• Polarizability: 17.226446 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.164623
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7824074
• LogD (pH = 7.4): 1.7824073

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.463

Product Information

• Purity: 95%