2-[4-(propan-2-yl)phenoxy]propanoic acid

• ChemBase ID: 21744
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: C(=O)(C(Oc1ccc(cc1)C(C)C)C)O
• Canonical SMILES: CC(C(=O)O)Oc1ccc(cc1)C(C)C
• InChI: InChI=1S/C12H16O3/c1-8(2)10-4-6-11(7-5-10)15-9(3)12(13)14/h4-9H,1-3H3,(H,13,14)
• InChIKey: JQGMFMWLOKZVBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-yl)phenoxy]propanoic acid
• IUPAC Traditional name: 2-(4-isopropylphenoxy)propanoic acid
• Synonyms: 2-(4-Isopropylphenoxy)propanoic acid

Database IDs

• CAS Number: 237412-04-3
• MDL Number: MFCD03422222
• PubChem SID: 160985051
• PubChem CID: 3252680

CALCULATED PROPERTIES

• Acid pKa: 4.061005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6563244
• LogD (pH = 7.4): -0.015709337
• Log P: 3.1073313
• Molar Refractivity: 57.2905 cm^3
• Polarizability: 22.486828 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.086

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%