3-(oxan-3-yl)benzoic acid

• ChemBase ID: 244094
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C(=O)(c1cc(C2COCCC2)ccc1)O
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCOC1
• InChI: InChI=1S/C12H14O3/c13-12(14)10-4-1-3-9(7-10)11-5-2-6-15-8-11/h1,3-4,7,11H,2,5-6,8H2,(H,13,14)
• InChIKey: NJIAFDWKXOJCKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxan-3-yl)benzoic acid
• IUPAC Traditional name: 3-(oxan-3-yl)benzoic acid
• Synonyms: 3-(oxan-3-yl)benzoic acid

Database IDs

• MDL Number: MFCD23143998
• PubChem SID: 164300004
• PubChem CID: 71757417

CALCULATED PROPERTIES

• Acid pKa: 4.056114
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6755881
• LogD (pH = 7.4): -0.9947297
• Log P: 2.1312752
• Molar Refractivity: 56.9773 cm^3
• Polarizability: 21.750418 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 2.256

Product Information

• Purity: 95%