4-nitrobenzonitrile

• ChemBase ID: 69353
• Molecular Formular: C7H4N2O2
• Molecular Mass: 148.11886
• Monoisotopic Mass: 148.02727738
• SMILES: C(#N)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: N#Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C7H4N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H
• InChIKey: NKJIFDNZPGLLSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrobenzonitrile
• IUPAC Traditional name: 1-nitro-4-cyanobenzene
• Synonyms: 4-Nitrobenzonitrile; 4-Cyanonitrobenzene; p-NITROBENZONITRILE; 4-Nitrobenzonitrile; 4-硝基苯甲腈; 4-硝基苯腈

Database IDs

• CAS Number: 619-72-7
• EC Number: 210-610-0
• MDL Number: MFCD00007279
• Beilstein Number: 972078
• PubChem SID: 24886502; 162035079; 24897468
• PubChem CID: 12090

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7693262
• LogD (pH = 7.4): 1.7693262
• Log P: 1.7693262
• Molar Refractivity: 38.1001 cm^3
• Polarizability: 14.05664 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-147°C; 144-147 °C(lit.); 146-150 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT; Irritant
• RTECS: DI4903500
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Australian Hazchem: 2XE
• Risk Statements: 23/24/25; 24/25; R:25
• Safety Statements: 28-36/37-45; 36/37/39-45; S:28-29-36/37/39-45
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: false; 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H311; H300-H311 + H331
• GHS Precautionary statements: P261-P264-P280-P301 + P310-P311; P280H-P302+P352-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: ≥98.0% (GC); 95+%; 97%
• Grade: purum
• Linear Formula: O2NC6H4CN

DETAILS

MP Biomedicals - 05207402

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N12007

Packaging
5, 25 g in glass bottle

REFERENCES

• Diaryl ethers can be prepared by displacement of the activated nitro-group by phenoxide ion in DMSO: J. Chem. Soc., Perkin 1, 3229 (1988).