3,6-dihydroxybenzene-1,2-dicarbonitrile

• ChemBase ID: 132120
• Molecular Formular: C8H4N2O2
• Molecular Mass: 160.12956
• Monoisotopic Mass: 160.02727738
• SMILES: c1cc(c(c(c1O)C#N)C#N)O
• Canonical SMILES: N#Cc1c(O)ccc(c1C#N)O
• InChI: InChI=1S/C8H4N2O2/c9-3-5-6(4-10)8(12)2-1-7(5)11/h1-2,11-12H
• InChIKey: MPAIWVOBMLSHQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dihydroxybenzene-1,2-dicarbonitrile
• IUPAC Traditional name: 3,6-dihydroxybenzene-1,2-dicarbonitrile
• Synonyms: 2,3-Dicyano-1,4-hydroquinone; 3,6-Dihydroxyphthalonitrile; 2,3-Dicyanohydroquinone; 3,6-Dihydroxyphthalonitrile; DCH; 3,6-Dihydroxyphthalonitrile; 3,6-二羟基邻苯二腈; 2,3-二氰基对苯二酚; 2,3-二氰基氢醌; 3,6-二羟基邻苯二甲腈

Database IDs

• CAS Number: 4733-50-0
• EC Number: 225-241-0
• MDL Number: MFCD00001790
• Beilstein Number: 2101249
• PubChem SID: 24848491; 24893244; 162226397
• PubChem CID: 78467

CALCULATED PROPERTIES

• Acid pKa: 7.4274626
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0732408
• LogD (pH = 7.4): 0.7903568
• Log P: 1.0783075
• Molar Refractivity: 41.463 cm^3
• Polarizability: 15.245737 Å^3
• Polar Surface Area: 88.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >230 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 95+%; 98%
• Linear Formula: (NC)2C6H2-1,4-(OH)2

DETAILS

Sigma Aldrich - 141135

Packaging
5, 25 g in glass bottle