2-(4-tert-butylphenoxy)acetic acid

• ChemBase ID: 17932
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: C(=O)(COc1ccc(C(C)(C)C)cc1)O
• Canonical SMILES: OC(=O)COc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C12H16O3/c1-12(2,3)9-4-6-10(7-5-9)15-8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
• InChIKey: FBIGAJNVRFKBJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenoxy)acetic acid
• IUPAC Traditional name: 4-tert-butylphenoxyacetic acid
• Synonyms: (4-tert-Butyl-phenoxy)-acetic acid; TAC acid; [4-(1,1-Dimethylethyl)phenoxy]-acetic acid; 4-tert-Butylphenoxyacetic acid; (4-tert.-Butylphenoxy)-essigsäure; 4-叔丁基苯氧基乙酸

Database IDs

• CAS Number: 1798-04-5; 1798-04-5(freeacid)
• MDL Number: MFCD00021758
• Beilstein Number: 2368208
• PubChem SID: 160981239
• PubChem CID: 15718

CALCULATED PROPERTIES

• Acid pKa: 4.0980344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4229956
• LogD (pH = 7.4): -0.26155934
• Log P: 2.8386142
• Molar Refractivity: 57.2717 cm^3
• Polarizability: 22.48618 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); 98%
• Linear Formula: (CH3)3CC6H4OCH2CO2H

DETAILS

Sigma Aldrich - 0710000

Application
Reagent for the TAC protective group in nucleosides1