benzene-1,2-dicarbonitrile

• ChemBase ID: 70583
• Molecular Formular: C8H4N2
• Molecular Mass: 128.13076
• Monoisotopic Mass: 128.03744814
• SMILES: C(#N)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1C#N
• InChI: InChI=1S/C8H4N2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H
• InChIKey: XQZYPMVTSDWCCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,2-dicarbonitrile
• IUPAC Traditional name: phthalonitrile
• Synonyms: Phthalonitrile; Phthalonitrile; 1,2-Dicyanobenzene; phthalodinitrile; 1,2-benzenedicarbonitrile; Phthalonitrile; Benzene-1,2-dicarbonitrile; 1,2-Dicyanobenzene; 酞腈; 1,2-二氰基苯; 酞腈; 邻苯二甲腈

Database IDs

• CAS Number: 91-15-6
• EC Number: 202-044-8
• MDL Number: MFCD00001771
• Beilstein Number: 775028
• PubChem SID: 24887530; 24887529; 24850384; 162036298
• PubChem CID: 7042
• Chemspider ID: 6775
• Wikipedia Title: Phthalonitrile

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6854382
• LogD (pH = 7.4): 1.6854382
• Log P: 1.6854382
• Molar Refractivity: 37.5012 cm^3
• Polarizability: 13.990522 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: benzene: soluble50 mg/mL, clear
• Apperance: Off-white crystals with lumps on the surface.
• Melting Point: 137-139 °C; 137-139 °C(lit.); 139 - 141 °C; 139-141 °C; 139-141°C; 141°C
• Flash Point: 162 °C; 162°C(323°F); 323.6 °F

Safety Information

• Storage Warning: IRRITANT
• RTECS: TI8575000
• European Hazard Symbols: Toxic (T)
• UN Number: 3439; UN3439
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 21-25; 25; R:25
• Safety Statements: 20-36/37-45; 36/37/39-45; S:28-29-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300; H300-H311
• GHS Precautionary statements: P264-P301 + P310; P280-P301+P310-P361-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3439 6.1/PG 2

Product Information

• Purity: ≥96.0% (GC); ≥99.0% (GC); 95+%; 98%
• Grade: puriss.; purum
• Linear Formula: C6H4(CN)2

DETAILS

MP Biomedicals - 05214840

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 171719

Packaging
100, 500 g in poly bottle

Sigma Aldrich - 80150

Other Notes
Precursor of the appropriate amidate1,2