4-tert-butyl-2-iodophenol

• ChemBase ID: 76229
• Molecular Formular: C10H13IO
• Molecular Mass: 276.11409
• Monoisotopic Mass: 276.00111304
• SMILES: Oc1c(cc(cc1)C(C)(C)C)I
• Canonical SMILES: Oc1ccc(cc1I)C(C)(C)C
• InChI: InChI=1S/C10H13IO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6,12H,1-3H3
• InChIKey: DTNQNHHVSJPDSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-2-iodophenol
• IUPAC Traditional name: 4-tert-butyl-2-iodophenol
• Synonyms: 1-(tert-Butyl)-4-hydroxy-3-iodobenzene; 4-(tert-Butyl)-2-iodophenol

Database IDs

• CAS Number: 38941-98-9
• MDL Number: MFCD11035758
• PubChem SID: 162041137
• PubChem CID: 10171590

CALCULATED PROPERTIES

• Acid pKa: 8.646025
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.143373
• LogD (pH = 7.4): 4.119865
• Log P: 4.143681
• Molar Refractivity: 60.0673 cm^3
• Polarizability: 23.307896 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold