2-hydroxy-5-(2-phenylethynyl)benzoic acid

• ChemBase ID: 91646
• Molecular Formular: C15H10O3
• Molecular Mass: 238.2381
• Monoisotopic Mass: 238.06299418
• SMILES: Oc1c(cc(cc1)C#Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(C#Cc2ccccc2)ccc1O
• InChI: InChI=1S/C15H10O3/c16-14-9-8-12(10-13(14)15(17)18)7-6-11-4-2-1-3-5-11/h1-5,8-10,16H,(H,17,18)
• InChIKey: KMDHRTJLNUICNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-(2-phenylethynyl)benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-(2-phenylethynyl)benzoic acid
• Synonyms: 2-Hydroxy-5-(phenylethynyl)benzoic acid

Database IDs

• MDL Number: MFCD04039086
• PubChem SID: 162078345
• PubChem CID: 4344716

CALCULATED PROPERTIES

• Acid pKa: 2.6413612
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3230929
• LogD (pH = 7.4): 0.59375256
• Log P: 4.098333
• Molar Refractivity: 63.1317 cm^3
• Polarizability: 25.414125 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant