5-hydroxybenzene-1,3-dicarbonitrile

• ChemBase ID: 69095
• Molecular Formular: C8H4N2O
• Molecular Mass: 144.13016
• Monoisotopic Mass: 144.03236276
• SMILES: C(#N)c1cc(C#N)cc(c1)O
• Canonical SMILES: N#Cc1cc(O)cc(c1)C#N
• InChI: InChI=1S/C8H4N2O/c9-4-6-1-7(5-10)3-8(11)2-6/h1-3,11H
• InChIKey: CHASTCUDJNQBOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxybenzene-1,3-dicarbonitrile
• IUPAC Traditional name: 5-hydroxybenzene-1,3-dicarbonitrile
• Synonyms: 5-Hydroxyisophthalonitrile

Database IDs

• CAS Number: 79370-78-8
• MDL Number: MFCD11865326
• PubChem SID: 162034824
• PubChem CID: 21949874

CALCULATED PROPERTIES

• Acid pKa: 7.3408237
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3756958
• LogD (pH = 7.4): 1.0537138
• Log P: 1.3818729
• Molar Refractivity: 39.4821 cm^3
• Polarizability: 14.5982 Å^3
• Polar Surface Area: 67.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%