2-{[(1-hydroxyprop-2-yn-1-yl)oxy]carbonyl}benzoic acid

• ChemBase ID: 87188
• Molecular Formular: C11H8O5
• Molecular Mass: 220.17822
• Monoisotopic Mass: 220.03717336
• SMILES: O=C(c1ccccc1C(=O)OC(C#C)O)O
• Canonical SMILES: C#CC(OC(=O)c1ccccc1C(=O)O)O
• InChI: InChI=1S/C11H8O5/c1-2-9(12)16-11(15)8-6-4-3-5-7(8)10(13)14/h1,3-6,9,12H,(H,13,14)
• InChIKey: WAUGKQWSQAUKPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1-hydroxyprop-2-yn-1-yl)oxy]carbonyl}benzoic acid
• IUPAC Traditional name: 2-{[(1-hydroxyprop-2-yn-1-yl)oxy]carbonyl}benzoic acid
• Synonyms: 3-Butyn-2-ol hydrogen phthalate; 2-{[(1-Hydroxyprop-2-yn-1-yl)oxy]carbonyl}benzoic acid

Database IDs

• CAS Number: 42969-62-0
• MDL Number: MFCD08445611
• PubChem SID: 162074304
• PubChem CID: 44119320

CALCULATED PROPERTIES

• Acid pKa: 3.0735626
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8969255
• LogD (pH = 7.4): -1.9672192
• Log P: 1.4981648
• Molar Refractivity: 53.9496 cm^3
• Polarizability: 20.389826 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true