4-(oxan-4-yloxy)benzoic acid

• ChemBase ID: 101343
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: C(=O)(c1ccc(OC2CCOCC2)cc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)OC1CCOCC1
• InChI: InChI=1S/C12H14O4/c13-12(14)9-1-3-10(4-2-9)16-11-5-7-15-8-6-11/h1-4,11H,5-8H2,(H,13,14)
• InChIKey: MPNYLYRGNCZFFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxan-4-yloxy)benzoic acid
• IUPAC Traditional name: 4-(oxan-4-yloxy)benzoic acid
• Synonyms: 4-(tetrahydropyran-4-yloxy)benzoic acid; 4-(oxan-4-yloxy)benzoic acid

Database IDs

• CAS Number: 851048-51-6
• MDL Number: MFCD09025874
• PubChem SID: 162087622
• PubChem CID: 24229519

CALCULATED PROPERTIES

• Acid pKa: 4.3580475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26392415
• LogD (pH = 7.4): -1.4856395
• Log P: 1.4343436
• Molar Refractivity: 58.2529 cm^3
• Polarizability: 22.53203 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.655

Product Information

• Purity: 95%; 97%