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

• ChemBase ID: 246339
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: C(=O)(c1c(COC(C)(C)C)cccc1)O
• Canonical SMILES: OC(=O)c1ccccc1COC(C)(C)C
• InChI: InChI=1S/C12H16O3/c1-12(2,3)15-8-9-6-4-5-7-10(9)11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
• InChIKey: MBPJCQJAOBCJFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(tert-butoxy)methyl]benzoic acid
• IUPAC Traditional name: 2-(tert-butoxymethyl)benzoic acid
• Synonyms: 2-[(tert-butoxy)methyl]benzoic acid

Database IDs

• MDL Number: MFCD12177359
• PubChem SID: 164302249
• PubChem CID: 43473180

CALCULATED PROPERTIES

• Acid pKa: 3.7153096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77654934
• LogD (pH = 7.4): -0.7386755
• Log P: 2.560565
• Molar Refractivity: 58.6869 cm^3
• Polarizability: 22.54671 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.48

Product Information

• Purity: 95%