4-(tert-butoxy)benzoic acid

• ChemBase ID: 29690
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(c1ccc(cc1)OC(C)(C)C)O
• Canonical SMILES: OC(=O)c1ccc(cc1)OC(C)(C)C
• InChI: InChI=1S/C11H14O3/c1-11(2,3)14-9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)
• InChIKey: WHTBQELRENWGTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tert-butoxy)benzoic acid
• IUPAC Traditional name: 4-(tert-butoxy)benzoic acid
• Synonyms: 4-tert-Butoxybenzoic acid; 4-(tert-butoxy)benzoic acid

Database IDs

• CAS Number: 13205-47-5
• MDL Number: MFCD00082602
• PubChem SID: 160992997
• PubChem CID: 535302

CALCULATED PROPERTIES

• Acid pKa: 4.355272
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3541194
• LogD (pH = 7.4): -0.394956
• Log P: 2.527117
• Molar Refractivity: 53.583 cm^3
• Polarizability: 20.697271 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 3.26

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%