4-hydroxybenzene-1,3-dicarbonitrile

• ChemBase ID: 180318
• Molecular Formular: C8H4N2O
• Molecular Mass: 144.13016
• Monoisotopic Mass: 144.03236276
• SMILES: c1(c(cc(cc1)C#N)C#N)O
• Canonical SMILES: N#Cc1ccc(c(c1)C#N)O
• InChI: InChI=1S/C8H4N2O/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,11H
• InChIKey: QESYLFCJDFCRIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxybenzene-1,3-dicarbonitrile; 2-methoxybenzene-1,4-diol
• IUPAC Traditional name: 4-hydroxybenzene-1,3-dicarbonitrile; 1,4-benzenediol, 2-methoxy-
• Synonyms: 2,4-Dicyanophenol; Methoxy hydroquinone; 4-Hydroxyisophthalonitrile

Database IDs

• CAS Number: 34133-58-9; 824-46-4
• MDL Number: MFCD11870755
• PubChem SID: 164236228
• PubChem CID: 12325963

CALCULATED PROPERTIES

• Acid pKa: 6.4265413
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.333671
• LogD (pH = 7.4): 0.39570668
• Log P: 1.3818729
• Molar Refractivity: 39.4821 cm^3
• Polarizability: 14.599391 Å^3
• Polar Surface Area: 67.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%