2-(3-tert-butylphenoxy)acetic acid

• ChemBase ID: 254608
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1(C(C)(C)C)cc(OCC(=O)O)ccc1
• Canonical SMILES: OC(=O)COc1cccc(c1)C(C)(C)C
• InChI: InChI=1S/C12H16O3/c1-12(2,3)9-5-4-6-10(7-9)15-8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
• InChIKey: TZCJVGQCSABBGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-tert-butylphenoxy)acetic acid
• IUPAC Traditional name: M-T-butylphenoxyacetic acid
• Synonyms: (3-tert-butylphenoxy)acetic acid

Database IDs

• MDL Number: MFCD02727892
• PubChem SID: 164310518
• PubChem CID: 74652

CALCULATED PROPERTIES

• Acid pKa: 4.1062145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4308008
• LogD (pH = 7.4): -0.25640818
• Log P: 2.8386142
• Molar Refractivity: 57.2717 cm^3
• Polarizability: 22.486801 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 3.176

Product Information

• Purity: 95%