4-hydroxy-2,5-dimethylbenzonitrile

• ChemBase ID: 179964
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: C(#N)c1c(cc(c(c1)C)O)C
• Canonical SMILES: N#Cc1cc(C)c(cc1C)O
• InChI: InChI=1S/C9H9NO/c1-6-4-9(11)7(2)3-8(6)5-10/h3-4,11H,1-2H3
• InChIKey: DGCLRFNSBZRROX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2,5-dimethylbenzonitrile
• IUPAC Traditional name: 4-hydroxy-2,5-dimethylbenzonitrile
• Synonyms: 2,5-Dimethyl-4-hydroxybenzonitrile

Database IDs

• CAS Number: 85223-94-5
• PubChem SID: 164235874
• PubChem CID: 22616159

CALCULATED PROPERTIES

• Acid pKa: 8.276125
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.551897
• LogD (pH = 7.4): 2.4987257
• Log P: 2.5526195
• Molar Refractivity: 43.8429 cm^3
• Polarizability: 16.289917 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true