2-[3-methyl-4-(propan-2-yl)phenoxy]acetic acid

• ChemBase ID: 231532
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1(c(cc(OCC(=O)O)cc1)C)C(C)C
• Canonical SMILES: OC(=O)COc1ccc(c(c1)C)C(C)C
• InChI: InChI=1S/C12H16O3/c1-8(2)11-5-4-10(6-9(11)3)15-7-12(13)14/h4-6,8H,7H2,1-3H3,(H,13,14)
• InChIKey: KHBZMSZIDSFMDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-methyl-4-(propan-2-yl)phenoxy]acetic acid
• IUPAC Traditional name: 4-isopropyl-3-methylphenoxyacetic acid
• Synonyms: (4-Isopropyl-3-methyl-phenoxy)-acetic acid

Database IDs

• CAS Number: 105401-43-2
• MDL Number: MFCD00761697
• PubChem SID: 164287442
• PubChem CID: 2303820

CALCULATED PROPERTIES

• Acid pKa: 4.1451955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.681305
• LogD (pH = 7.4): -0.01799823
• Log P: 3.0519884
• Molar Refractivity: 57.8378 cm^3
• Polarizability: 22.410954 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 3.226

Product Information

• Purity: 95%