4-(4-tert-butylphenoxy)-3-fluorobenzoic acid

• ChemBase ID: 278578
• Molecular Formular: C17H17FO3
• Molecular Mass: 288.3134832
• Monoisotopic Mass: 288.11617262
• SMILES: C(=O)(c1cc(c(Oc2ccc(C(C)(C)C)cc2)cc1)F)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)F)Oc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C17H17FO3/c1-17(2,3)12-5-7-13(8-6-12)21-15-9-4-11(16(19)20)10-14(15)18/h4-10H,1-3H3,(H,19,20)
• InChIKey: PMXQUDMXXBCKJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-tert-butylphenoxy)-3-fluorobenzoic acid
• IUPAC Traditional name: 4-(4-tert-butylphenoxy)-3-fluorobenzoic acid
• Synonyms: 4-(4-tert-butylphenoxy)-3-fluorobenzoic acid

Database IDs

• MDL Number: MFCD13378208
• PubChem SID: 164334488
• PubChem CID: 30055231

CALCULATED PROPERTIES

• Acid pKa: 4.0018325
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3111517
• LogD (pH = 7.4): 1.6608562
• Log P: 4.818874
• Molar Refractivity: 78.4373 cm^3
• Polarizability: 29.929007 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 5.85

Product Information

• Purity: 95%