2-(tert-butoxy)benzoic acid

• ChemBase ID: 813396
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1(C(=O)O)c(cccc1)OC(C)(C)C
• Canonical SMILES: OC(=O)c1ccccc1OC(C)(C)C
• InChI: InChI=1S/C11H14O3/c1-11(2,3)14-9-7-5-4-6-8(9)10(12)13/h4-7H,1-3H3,(H,12,13)
• InChIKey: MQFDMZNZEHTLND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butoxy)benzoic acid
• IUPAC Traditional name: 2-(tert-butoxy)benzoic acid
• Synonyms: 2-(TERT-BUTOXY)BENZOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.7076924
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.73574185
• LogD (pH = 7.4): -0.7752409
• Log P: 2.527117
• Molar Refractivity: 53.583 cm^3
• Polarizability: 20.700012 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%