4-hydroxybenzene-1,2-dicarbonitrile

• ChemBase ID: 151637
• Molecular Formular: C8H4N2O
• Molecular Mass: 144.13016
• Monoisotopic Mass: 144.03236276
• SMILES: c1cc(c(cc1O)C#N)C#N
• Canonical SMILES: N#Cc1cc(O)ccc1C#N
• InChI: InChI=1S/C8H4N2O/c9-4-6-1-2-8(11)3-7(6)5-10/h1-3,11H
• InChIKey: FTVOPKROFUTOKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxybenzene-1,2-dicarbonitrile
• IUPAC Traditional name: 4-hydroxybenzene-1,2-dicarbonitrile
• Synonyms: 4-Hydroxybenzene-1,2-dicarbonitrile; 4-Hydroxyphthalonitrile; 4-羟基邻苯二甲腈; 3,4-二氰基苯酚

Database IDs

• CAS Number: 30757-50-7
• MDL Number: MFCD00191653
• Beilstein Number: 2718847
• PubChem SID: 162245788; 24879989
• PubChem CID: 3875765

CALCULATED PROPERTIES

• Acid pKa: 6.8796782
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3642457
• LogD (pH = 7.4): 0.7566694
• Log P: 1.3818729
• Molar Refractivity: 39.4821 cm^3
• Polarizability: 14.600024 Å^3
• Polar Surface Area: 67.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~218 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥90% (GC)
• Grade: technical
• Empirical Formula (Hill Notation): C8H4N2O

DETAILS

Sigma Aldrich - 56194

Packaging
1 g in poly tube