2-[4-(3,3-dimethyloxiran-2-yl)phenyl]propanoic acid

• ChemBase ID: 173680
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: c1cc(ccc1C1C(O1)(C)C)C(C)C(=O)O
• Canonical SMILES: CC(c1ccc(cc1)C1OC1(C)C)C(=O)O
• InChI: InChI=1S/C13H16O3/c1-8(12(14)15)9-4-6-10(7-5-9)11-13(2,3)16-11/h4-8,11H,1-3H3,(H,14,15)
• InChIKey: SKAHDOGTKBOBNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3,3-dimethyloxiran-2-yl)phenyl]propanoic acid
• IUPAC Traditional name: 2-[4-(3,3-dimethyloxiran-2-yl)phenyl]propanoic acid
• Synonyms: 2-[4-(3,3-Dimethyl-oxyranyl)-phenyl]-propionic Acid; 2-[p-(2-Methyl-1,2-epoxypropyl)phenyl]propionic Acid

Database IDs

• CAS Number: 75626-00-5
• PubChem SID: 164229590
• PubChem CID: 12617413

CALCULATED PROPERTIES

• Acid pKa: 4.3915014
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4757209
• LogD (pH = 7.4): -0.27938843
• Log P: 2.615151
• Molar Refractivity: 60.2654 cm^3
• Polarizability: 23.685379 Å^3
• Polar Surface Area: 49.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Pale-Yellow Thick Oil

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere