2-phenyloxane-3-carboxylic acid

• ChemBase ID: 261252
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C1(C(OCCC1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1CCCOC1c1ccccc1
• InChI: InChI=1S/C12H14O3/c13-12(14)10-7-4-8-15-11(10)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2,(H,13,14)
• InChIKey: PLTXACXZZGZCLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyloxane-3-carboxylic acid
• IUPAC Traditional name: 2-phenyloxane-3-carboxylic acid
• Synonyms: 2-phenyloxane-3-carboxylic acid

Database IDs

• MDL Number: MFCD12912835
• PubChem SID: 164317162
• PubChem CID: 45791754

CALCULATED PROPERTIES

• Acid pKa: 4.4037094
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0096464
• LogD (pH = 7.4): -0.74733216
• Log P: 2.1378078
• Molar Refractivity: 55.5232 cm^3
• Polarizability: 21.852213 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 1.645

Product Information

• Purity: 95%