5-phenyl-1,4-dioxane-2-carboxylic acid

• ChemBase ID: 797725
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: O1C(COC(C1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1OCC(OC1)c1ccccc1
• InChI: InChI=1S/C11H12O4/c12-11(13)10-7-14-9(6-15-10)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,12,13)
• InChIKey: NUGDMLWDMRRLCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1,4-dioxane-2-carboxylic acid
• IUPAC Traditional name: 5-phenyl-1,4-dioxane-2-carboxylic acid
• Synonyms: 5-Phenyl-[1,4]dioxane-2-carboxylic acid

Database IDs

• CAS Number: 1071506-65-4

CALCULATED PROPERTIES

• Acid pKa: 3.7538161
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.36658236
• LogD (pH = 7.4): -1.902756
• Log P: 1.3802288
• Molar Refractivity: 52.1997 cm^3
• Polarizability: 20.739784 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%