4-tert-butyl-2-hydroxybenzonitrile

• ChemBase ID: 804725
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: c1(c(cc(cc1)C(C)(C)C)O)C#N
• Canonical SMILES: N#Cc1ccc(cc1O)C(C)(C)C
• InChI: InChI=1S/C11H13NO/c1-11(2,3)9-5-4-8(7-12)10(13)6-9/h4-6,13H,1-3H3
• InChIKey: QTLNIYPZXDQTKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-2-hydroxybenzonitrile
• IUPAC Traditional name: 4-tert-butyl-2-hydroxybenzonitrile
• Synonyms: 4-TERT-BUTYL-2-HYDROXYBENZONITRILE

Database IDs

• CAS Number: 145818-28-6

CALCULATED PROPERTIES

• Acid pKa: 8.126757
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0698159
• LogD (pH = 7.4): 2.9967504
• Log P: 3.070833
• Molar Refractivity: 52.4264 cm^3
• Polarizability: 20.053558 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%