3-(oxolan-2-ylmethoxy)benzoic acid

• ChemBase ID: 253696
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: C(=O)(c1cc(OCC2OCCC2)ccc1)O
• Canonical SMILES: OC(=O)c1cccc(c1)OCC1CCCO1
• InChI: InChI=1S/C12H14O4/c13-12(14)9-3-1-4-10(7-9)16-8-11-5-2-6-15-11/h1,3-4,7,11H,2,5-6,8H2,(H,13,14)
• InChIKey: PTDDXWIOXRBSEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxolan-2-ylmethoxy)benzoic acid
• IUPAC Traditional name: 3-(oxolan-2-ylmethoxy)benzoic acid
• Synonyms: 3-(tetrahydrofuran-2-ylmethoxy)benzoic acid

Database IDs

• MDL Number: MFCD06801287
• PubChem SID: 164309606
• PubChem CID: 16227979

CALCULATED PROPERTIES

• Acid pKa: 3.837925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22617093
• LogD (pH = 7.4): -1.352808
• Log P: 1.8917465
• Molar Refractivity: 58.0321 cm^3
• Polarizability: 22.532608 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 2.388

Product Information

• Purity: 95%