1,4-dihydroxynaphthalene-2,3-dicarbonitrile

• ChemBase ID: 158672
• Molecular Formular: C12H6N2O2
• Molecular Mass: 210.18824
• Monoisotopic Mass: 210.04292744
• SMILES: c1ccc2c(c1)c(c(c(c2O)C#N)C#N)O
• Canonical SMILES: N#Cc1c(C#N)c(O)c2c(c1O)cccc2
• InChI: InChI=1S/C12H6N2O2/c13-5-9-10(6-14)12(16)8-4-2-1-3-7(8)11(9)15/h1-4,15-16H
• InChIKey: JJBQXTABLSZHGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dihydroxynaphthalene-2,3-dicarbonitrile
• IUPAC Traditional name: 1,4-dihydroxynaphthalene-2,3-dicarbonitrile
• Synonyms: 1,4-Dihydroxy-2,3-naphthalenedicarbonitrile; 1,4-dihydroxy-2,3-Naphthalenedicarbonitrile

Database IDs

• CAS Number: 1018-79-7
• MDL Number: MFCD00192049
• Beilstein Number: 2695423
• PubChem SID: 162252808; 24865425
• PubChem CID: 278573

CALCULATED PROPERTIES

• Acid pKa: 7.0911794
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0568705
• LogD (pH = 7.4): 1.5816673
• Log P: 2.0677843
• Molar Refractivity: 57.9132 cm^3
• Polarizability: 22.711378 Å^3
• Polar Surface Area: 88.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• 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: 97%
• Linear Formula: (HO)2C10H4(CN)2

DETAILS

Sigma Aldrich - 407100

Packaging
1, 5 g in glass bottle