benzene-1,2,4,5-tetracarbonitrile

• ChemBase ID: 107950
• Molecular Formular: C10H2N4
• Molecular Mass: 178.14968
• Monoisotopic Mass: 178.02794608
• SMILES: N#Cc1cc(C#N)c(cc1C#N)C#N
• Canonical SMILES: N#Cc1cc(C#N)c(cc1C#N)C#N
• InChI: InChI=1S/C10H2N4/c11-3-7-1-8(4-12)10(6-14)2-9(7)5-13/h1-2H
• InChIKey: FAAXSAZENACQBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,2,4,5-tetracarbonitrile
• IUPAC Traditional name: 1,2,4,5-tetracyanobenzene
• Synonyms: 1,2,4,5-TETRACYANOBENZENE; 1,2,4,5-Benzenetetracarbonitrile; Pyromellitic acid tetranitrile; 1,2,4,5-Tetracyanobenzene; Benzene-1,2,4,5-tetracarbonitrile; 1,2,4,5-四氰苯; 1,2,4,5-苯四甲腈; 1,2,4,5-四氰基苯

Database IDs

• CAS Number: 712-74-3
• MDL Number: MFCD00043481
• Beilstein Number: 1875027
• PubChem SID: 24864415; 24888859; 162090131
• PubChem CID: 12838

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3976306
• LogD (pH = 7.4): 1.3976306
• Log P: 1.3976306
• Molar Refractivity: 48.9444 cm^3
• Polarizability: 17.664198 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260-265 °C; 265-268 °C(lit.); 265-268°C

Safety Information

• RTECS: DB9100000
• European Hazard Symbols: Toxic (T)
• UN Number: 3439; UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 23/24/25; 25
• Safety Statements: 20-36-45-60; 36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300; H300-H311-H331
• GHS Precautionary statements: P261-P264-P280-P301 + P310-P311; P264-P270-P301+P310-P321-P405-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3439 6.1/PG 2

Product Information

• Purity: ≥98.0% (HPLC); 95+%; 97%
• Grade: purum
• Linear Formula: C6H2(CN)4

DETAILS

MP Biomedicals - 05205574

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 391980

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 87125

Other Notes
Building block for the synthesis of octacyano-phthalocyanines and phthalocyanine derivatives1,2; Prepn. of other nitrogen ligands3,4