2-(2-tert-butylphenoxy)acetic acid

• ChemBase ID: 16513
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1(c(OCC(=O)O)cccc1)C(C)(C)C
• Canonical SMILES: OC(=O)COc1ccccc1C(C)(C)C
• InChI: InChI=1S/C12H16O3/c1-12(2,3)9-6-4-5-7-10(9)15-8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
• InChIKey: JGLOJHIYXGMZEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-tert-butylphenoxy)acetic acid
• IUPAC Traditional name: O-T-butylphenoxyacetic acid
• Synonyms: (2-tert-butylphenoxy)acetic acid; (2-tert-Butyl-phenoxy)-acetic acid

Database IDs

• CAS Number: 19271-90-0
• MDL Number: MFCD06655706
• PubChem SID: 160979820
• PubChem CID: 3135671

CALCULATED PROPERTIES

• Acid pKa: 4.1182637
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4422897
• LogD (pH = 7.4): -0.24875525
• Log P: 2.8386142
• Molar Refractivity: 57.2717 cm^3
• Polarizability: 22.487715 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 3.176

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%