3-tert-butyl-4-hydroxybenzonitrile

• ChemBase ID: 291639
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: N#Cc1ccc(O)c(C(C)(C)C)c1
• Canonical SMILES: N#Cc1ccc(c(c1)C(C)(C)C)O
• InChI: InChI=1S/C11H13NO/c1-11(2,3)9-6-8(7-12)4-5-10(9)13/h4-6,13H,1-3H3
• InChIKey: WOQNZPYFQSOAJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-4-hydroxybenzonitrile
• IUPAC Traditional name: 3-tert-butyl-4-hydroxybenzonitrile
• Synonyms: 3-(tert-Butyl)-4-hydroxybenzonitrile

Database IDs

• CAS Number: 4910-04-7
• MDL Number: MFCD16999179
• PubChem SID: 180677170
• PubChem CID: 18454723

CALCULATED PROPERTIES

• Acid pKa: 8.4498625
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0703487
• LogD (pH = 7.4): 3.0339816
• Log P: 3.070833
• Molar Refractivity: 52.4264 cm^3
• Polarizability: 20.051891 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%