2-[4-(2-phenylpropan-2-yl)phenoxy]acetic acid

• ChemBase ID: 25666
• Molecular Formular: C17H18O3
• Molecular Mass: 270.32302
• Monoisotopic Mass: 270.12559444
• SMILES: C(c1ccc(OCC(=O)O)cc1)(c1ccccc1)(C)C
• Canonical SMILES: OC(=O)COc1ccc(cc1)C(c1ccccc1)(C)C
• InChI: InChI=1S/C17H18O3/c1-17(2,13-6-4-3-5-7-13)14-8-10-15(11-9-14)20-12-16(18)19/h3-11H,12H2,1-2H3,(H,18,19)
• InChIKey: FHCJMUZSWRNFNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-phenylpropan-2-yl)phenoxy]acetic acid
• IUPAC Traditional name: 4-(2-phenylpropan-2-yl)phenoxyacetic acid
• Synonyms: [4-(1-Methyl-1-phenylethyl)phenoxy]acetic acid

Database IDs

• CAS Number: 70757-61-8
• MDL Number: MFCD00423397
• PubChem SID: 160988973
• PubChem CID: 727490

CALCULATED PROPERTIES

• Polarizability: 30.234306 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.8232543
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2926793
• LogD (pH = 7.4): 0.7208695
• Log P: 3.972418
• Molar Refractivity: 87.8611 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false