4-(prop-2-yn-1-yloxy)benzoic acid

• ChemBase ID: 279451
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: C(=O)(c1ccc(cc1)OCC#C)O
• Canonical SMILES: C#CCOc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H8O3/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h1,3-6H,7H2,(H,11,12)
• InChIKey: HRFYYZJGIFWLQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(prop-2-yn-1-yloxy)benzoic acid
• IUPAC Traditional name: 4-(prop-2-yn-1-yloxy)benzoic acid
• Synonyms: 4-(prop-2-yn-1-yloxy)benzoic acid

Database IDs

• MDL Number: MFCD00460744
• PubChem SID: 164335361
• PubChem CID: 3089200

CALCULATED PROPERTIES

• Acid pKa: 4.34579
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.519428
• LogD (pH = 7.4): -1.2279471
• Log P: 1.7012405
• Molar Refractivity: 47.3576 cm^3
• Polarizability: 17.771484 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 2.624

Product Information

• Purity: 95%