benzene-1,4-dicarbonitrile

• ChemBase ID: 70208
• Molecular Formular: C8H4N2
• Molecular Mass: 128.13076
• Monoisotopic Mass: 128.03744814
• SMILES: c1(ccc(cc1)C#N)C#N
• Canonical SMILES: N#Cc1ccc(cc1)C#N
• InChI: InChI=1S/C8H4N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H
• InChIKey: BHXFKXOIODIUJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,4-dicarbonitrile
• IUPAC Traditional name: 1,4-benzenedicarbonitrile
• Synonyms: Terephthalonitrile; Terephthalonitrile; 1,4-Dicyanobenzene; 1,4-Dicyanobenzene; 1,4-Dicyanobenzene; Benzene-1,4-dicarbonitrile; benzene-1,4-dicarbonitrile; 对苯二腈; 对苯二腈

Database IDs

• CAS Number: 623-26-7
• EC Number: 210-783-2
• MDL Number: MFCD00001810
• Beilstein Number: 1072210
• PubChem SID: 24888674; 162035931; 24894152
• PubChem CID: 12172

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: 13.987609 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221-225 °C(lit.); 221-226 °C; 224 - 227°C; 224-227°C
• Hydrophobicity(logP): 1.008

Safety Information

• Storage Warning: IRRITANT
• RTECS: CZ1925000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false; 是
• 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: ≥98.0% (N); 95%; 95+%; 98%
• Grade: purum
• Linear Formula: C6H4(CN)2

DETAILS

MP Biomedicals - 05204293

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D76722

Packaging
25 g in glass bottle

REFERENCES

• Photosensitizer in [2+2] cycloadditions: J. Am. Chem. Soc., 110, 8111 (1988), oxidative ring-opening of cyclopropyl compounds: J. Am. Chem. Soc., 119, 10241 (1997), alkoxymethylation reactions by photoinduced cleavage of alkyl trimethylsilymethyl ethers: Angew. Chem. Int. Ed., 37, 660 (1998).