4-nitrobenzene-1,2-dicarbonitrile

• ChemBase ID: 68718
• Molecular Formular: C8H3N3O2
• Molecular Mass: 173.12832
• Monoisotopic Mass: 173.02252635
• SMILES: c1(c(cc(cc1)[N+](=O)[O-])C#N)C#N
• Canonical SMILES: N#Cc1cc(ccc1C#N)[N+](=O)[O-]
• InChI: InChI=1S/C8H3N3O2/c9-4-6-1-2-8(11(12)13)3-7(6)5-10/h1-3H
• InChIKey: NTZMSBAAHBICLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrobenzene-1,2-dicarbonitrile
• IUPAC Traditional name: 4-nitrobenzene-1,2-dicarbonitrile
• Synonyms: 4-Nitro-1,2-benzenedicarbonitrile; 3,4-Dicyanonitrobenzene; 4-Nitrobenzene-1,2-dicarbonitrile; 4-Nitrophthalonitrile; 4-Nitrophthalonitrile; 4-Nitro-phthalonitrile

Database IDs

• CAS Number: 31643-49-9
• EC Number: 250-748-9
• MDL Number: MFCD00040301
• Beilstein Number: 1877554
• PubChem SID: 162034448; 24859873; 24886603
• PubChem CID: 97443

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6254224
• LogD (pH = 7.4): 1.6254224
• Log P: 1.6254224
• Molar Refractivity: 43.8217 cm^3
• Polarizability: 15.919763 Å^3
• Polar Surface Area: 90.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-143 °C; 142-143°C; 142-144 °C(lit.)
• Partition Coefficient: 1.196

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• RTECS: TI8576000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (HPLC); 95+%; 97%; 99%
• Grade: puriss.
• Linear Formula: O2NC6H3-1,2-(CN)2

DETAILS

Sigma Aldrich - 330590

Packaging
5 g in glass bottle