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

• ChemBase ID: 25682
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1(OC(C(=O)O)C)c(C(C)C)cccc1
• Canonical SMILES: OC(=O)C(Oc1ccccc1C(C)C)C
• InChI: InChI=1S/C12H16O3/c1-8(2)10-6-4-5-7-11(10)15-9(3)12(13)14/h4-9H,1-3H3,(H,13,14)
• InChIKey: KJOWLMCSCDFVCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 161790-37-0
• MDL Number: MFCD03422229
• PubChem SID: 160988989
• PubChem CID: 3776973

CALCULATED PROPERTIES

• Acid pKa: 4.0810575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6754988
• LogD (pH = 7.4): -0.0034185261
• Log P: 3.1073313
• Molar Refractivity: 57.2905 cm^3
• Polarizability: 22.488348 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false