4-phenylbut-3-ynoic acid

• ChemBase ID: 238481
• Molecular Formular: C10H8O2
• Molecular Mass: 160.16932
• Monoisotopic Mass: 160.0524295
• SMILES: C(#Cc1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)CC#Cc1ccccc1
• InChI: InChI=1S/C10H8O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,8H2,(H,11,12)
• InChIKey: ADDXPYNQJQNEPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylbut-3-ynoic acid
• IUPAC Traditional name: 4-phenylbut-3-ynoic acid
• Synonyms: 4-phenylbut-3-ynoic acid

Database IDs

• MDL Number: MFCD03369518
• PubChem SID: 164294391
• PubChem CID: 3014548

CALCULATED PROPERTIES

• Acid pKa: 3.9069505
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.48584142
• LogD (pH = 7.4): -1.1251484
• Log P: 2.0848382
• Molar Refractivity: 42.9975 cm^3
• Polarizability: 17.095789 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 1.524

Product Information

• Purity: 95%