2-[3-(propan-2-yl)phenoxy]propanoic acid

• ChemBase ID: 260193
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: C(=O)(C(Oc1cc(C(C)C)ccc1)C)O
• Canonical SMILES: OC(=O)C(Oc1cccc(c1)C(C)C)C
• InChI: InChI=1S/C12H16O3/c1-8(2)10-5-4-6-11(7-10)15-9(3)12(13)14/h4-9H,1-3H3,(H,13,14)
• InChIKey: IGTSFDFHCYFQCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(propan-2-yl)phenoxy]propanoic acid
• IUPAC Traditional name: 2-(3-isopropylphenoxy)propanoic acid
• Synonyms: 2-[3-(propan-2-yl)phenoxy]propanoic acid

Database IDs

• MDL Number: MFCD08444525
• PubChem SID: 164316103
• PubChem CID: 16228010

CALCULATED PROPERTIES

• Acid pKa: 4.0692554
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6642164
• LogD (pH = 7.4): -0.010679058
• Log P: 3.1073313
• Molar Refractivity: 57.2905 cm^3
• Polarizability: 22.487453 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.306

Product Information

• Purity: 95%