2-(oxan-4-yloxy)benzoic acid

• ChemBase ID: 101337
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: c1(C(=O)O)c(OC2CCOCC2)cccc1
• Canonical SMILES: OC(=O)c1ccccc1OC1CCOCC1
• InChI: InChI=1S/C12H14O4/c13-12(14)10-3-1-2-4-11(10)16-9-5-7-15-8-6-9/h1-4,9H,5-8H2,(H,13,14)
• InChIKey: AVRDARROMNUMER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxan-4-yloxy)benzoic acid
• IUPAC Traditional name: 2-(oxan-4-yloxy)benzoic acid
• Synonyms: 2-(tetrahydropyran-4-yloxy)benzoic acid

Database IDs

• CAS Number: 898289-29-7
• MDL Number: MFCD09025869
• PubChem SID: 162087925
• PubChem CID: 21754839

CALCULATED PROPERTIES

• Acid pKa: 3.7128696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3520296
• LogD (pH = 7.4): -1.8658991
• Log P: 1.4343436
• Molar Refractivity: 58.2529 cm^3
• Polarizability: 22.534712 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%