4-(4-hydroxyphenyl)oxane-4-carboxylic acid

• ChemBase ID: 264101
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: C1(C(=O)O)(c2ccc(cc2)O)CCOCC1
• Canonical SMILES: OC(=O)C1(CCOCC1)c1ccc(cc1)O
• InChI: InChI=1S/C12H14O4/c13-10-3-1-9(2-4-10)12(11(14)15)5-7-16-8-6-12/h1-4,13H,5-8H2,(H,14,15)
• InChIKey: PJUGDZUGVQWBNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxyphenyl)oxane-4-carboxylic acid
• IUPAC Traditional name: 4-(4-hydroxyphenyl)oxane-4-carboxylic acid
• Synonyms: 4-(4-hydroxyphenyl)oxane-4-carboxylic acid

Database IDs

• MDL Number: MFCD13196243
• PubChem SID: 164320011
• PubChem CID: 45792487

CALCULATED PROPERTIES

• Acid pKa: 3.9985597
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07300668
• LogD (pH = 7.4): -1.579391
• Log P: 1.5839131
• Molar Refractivity: 57.9713 cm^3
• Polarizability: 22.487652 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 0.369

Product Information

• Purity: 95%