3-(tert-butoxy)benzoic acid

• ChemBase ID: 40284
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(c1cc(OC(C)(C)C)ccc1)O
• Canonical SMILES: OC(=O)c1cccc(c1)OC(C)(C)C
• InChI: InChI=1S/C11H14O3/c1-11(2,3)14-9-6-4-5-8(7-9)10(12)13/h4-7H,1-3H3,(H,12,13)
• InChIKey: IURSJORDCNZJFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tert-butoxy)benzoic acid
• IUPAC Traditional name: 3-(tert-butoxy)benzoic acid
• Synonyms: 3-(tert-Butoxy)benzenecarboxylic acid

Database IDs

• CAS Number: 15360-02-8
• MDL Number: MFCD03412397
• PubChem SID: 162045047
• PubChem CID: 586598

CALCULATED PROPERTIES

• Acid pKa: 3.8369515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8606019
• LogD (pH = 7.4): -0.7179052
• Log P: 2.527117
• Molar Refractivity: 53.583 cm^3
• Polarizability: 20.697802 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%