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

• ChemBase ID: 28415
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1(c(OCC(=O)O)ccc(c1)C)C(C)C
• Canonical SMILES: OC(=O)COc1ccc(cc1C(C)C)C
• InChI: InChI=1S/C12H16O3/c1-8(2)10-6-9(3)4-5-11(10)15-7-12(13)14/h4-6,8H,7H2,1-3H3,(H,13,14)
• InChIKey: HZXPHEPHXVISFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03001633
• PubChem SID: 160991722
• PubChem CID: 5090274

CALCULATED PROPERTIES

• Acid pKa: 4.157037
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.692561
• LogD (pH = 7.4): -0.010235655
• Log P: 3.0519884
• Molar Refractivity: 57.8378 cm^3
• Polarizability: 22.411846 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