4-[(tert-butoxy)methyl]benzoic acid

• ChemBase ID: 152290
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: CC(C)(C)OCc1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)COC(C)(C)C
• InChI: InChI=1S/C12H16O3/c1-12(2,3)15-8-9-4-6-10(7-5-9)11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
• InChIKey: HXNWRKOKHLXUQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(tert-butoxy)methyl]benzoic acid
• IUPAC Traditional name: 4-(tert-butoxymethyl)benzoic acid
• Synonyms: 4-(tert-Butoxymethyl)benzoic acid; 4-(叔丁氧基甲基)苯甲酸

Database IDs

• CAS Number: 34224-31-2
• MDL Number: MFCD01862971
• Beilstein Number: 2719166
• PubChem SID: 24852039; 162246435
• PubChem CID: 4694749

CALCULATED PROPERTIES

• Acid pKa: 4.0630703
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.111534
• LogD (pH = 7.4): -0.56121993
• Log P: 2.560565
• Molar Refractivity: 58.6869 cm^3
• Polarizability: 22.546219 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-151 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (T)
• Empirical Formula (Hill Notation): C12H16O3

DETAILS

Sigma Aldrich - 20212

Other Notes
Linker for the solid-phase synthesis of peptidomimetics1
Packaging
2.5 g in poly bottle