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

• ChemBase ID: 39718
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: c1(C(=O)O)c(OCC#C)cccc1
• Canonical SMILES: C#CCOc1ccccc1C(=O)O
• InChI: InChI=1S/C10H8O3/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h1,3-6H,7H2,(H,11,12)
• InChIKey: GWSHQLNZKYWYGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 55582-31-5
• MDL Number: MFCD03001228
• PubChem SID: 161003025
• PubChem CID: 2763380

CALCULATED PROPERTIES

• Acid pKa: 3.6937141
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.103639
• LogD (pH = 7.4): -1.6067544
• Log P: 1.7012405
• Molar Refractivity: 47.3576 cm^3
• Polarizability: 17.774189 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 87 °C; 86-87°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%