2-(oxan-4-yloxy)-2-phenylacetic acid

• ChemBase ID: 241948
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: C(C(=O)O)(OC1CCOCC1)c1ccccc1
• Canonical SMILES: OC(=O)C(c1ccccc1)OC1CCOCC1
• InChI: InChI=1S/C13H16O4/c14-13(15)12(10-4-2-1-3-5-10)17-11-6-8-16-9-7-11/h1-5,11-12H,6-9H2,(H,14,15)
• InChIKey: BDHACESTUPCZAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxan-4-yloxy)-2-phenylacetic acid
• IUPAC Traditional name: (oxan-4-yloxy)(phenyl)acetic acid
• Synonyms: 2-(oxan-4-yloxy)-2-phenylacetic acid

Database IDs

• MDL Number: MFCD13332085
• PubChem SID: 164297858
• PubChem CID: 61289355

CALCULATED PROPERTIES

• Acid pKa: 3.8641891
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14008097
• LogD (pH = 7.4): -1.7315758
• Log P: 1.5001483
• Molar Refractivity: 61.9305 cm^3
• Polarizability: 24.402857 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 0.856

Product Information

• Purity: 95%