4-hydroxy-2,6-dimethylbenzonitrile

• ChemBase ID: 68856
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: C(#N)c1c(cc(cc1C)O)C
• Canonical SMILES: N#Cc1c(C)cc(cc1C)O
• InChI: InChI=1S/C9H9NO/c1-6-3-8(11)4-7(2)9(6)5-10/h3-4,11H,1-2H3
• InChIKey: KZEJTKHRBQWACL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2,6-dimethylbenzonitrile
• IUPAC Traditional name: 4-hydroxy-2,6-dimethylbenzonitrile
• Synonyms: 2,6-Dimethyl-4-hydroxybenzonitrile; 4-Hydroxy-2,6-dimethylbenzonitrile

Database IDs

• CAS Number: 58537-99-8
• MDL Number: MFCD00238591
• PubChem SID: 162034586
• PubChem CID: 590183

CALCULATED PROPERTIES

• Acid pKa: 8.058007
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.551427
• LogD (pH = 7.4): 2.466917
• Log P: 2.5526195
• Molar Refractivity: 43.8429 cm^3
• Polarizability: 16.290384 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%