4-(oxan-3-yl)benzoic acid

• ChemBase ID: 244848
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C(=O)(c1ccc(cc1)C1COCCC1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCOC1
• InChI: InChI=1S/C12H14O3/c13-12(14)10-5-3-9(4-6-10)11-2-1-7-15-8-11/h3-6,11H,1-2,7-8H2,(H,13,14)
• InChIKey: JYPYCJJRDTYMQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxan-3-yl)benzoic acid
• IUPAC Traditional name: 4-(oxan-3-yl)benzoic acid
• Synonyms: 4-(oxan-3-yl)benzoic acid

Database IDs

• PubChem SID: 164300758
• PubChem CID: 71757599

CALCULATED PROPERTIES

• Acid pKa: 4.1776958
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7914587
• LogD (pH = 7.4): -0.91723263
• Log P: 2.1312752
• Molar Refractivity: 56.9773 cm^3
• Polarizability: 21.75054 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 2.256

Product Information

• Purity: 95%