benzene-1,3-dicarbonitrile

• ChemBase ID: 90618
• Molecular Formular: C8H4N2
• Molecular Mass: 128.13076
• Monoisotopic Mass: 128.03744814
• SMILES: N#Cc1cc(ccc1)C#N
• Canonical SMILES: N#Cc1cccc(c1)C#N
• InChI: InChI=1S/C8H4N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H
• InChIKey: LAQPNDIUHRHNCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,3-dicarbonitrile
• IUPAC Traditional name: isophthalonitrile
• Synonyms: Benzene-1,3-dicarbonitrile; Isophthalonitrile; Isophthalonitrile; Isophthalodinitrile; 1,3-Dicyanobenzene; 1,3-Dicyanobenzene; Isophthalonitrile; ISOPHTHALODINITRILE; 间苯二腈; 间苯二氰; 间苯二甲腈; 1,3-二氰基苯; 间苯二甲腈

Database IDs

• CAS Number: 626-17-5
• EC Number: 210-933-7
• MDL Number: MFCD00001795
• Beilstein Number: 1072209
• PubChem SID: 24881383; 24848750; 162077408
• PubChem CID: 12276

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: 13.987762 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-161 °C; 159-163°C; 159-165°C; 163-165 °C(lit.)
• Boiling Point: 288°C; 288°C
• Flash Point: >150°C; >150°C(302°F)
• Density: 1.3; 1.30

Safety Information

• Storage Warning: Harmful
• RTECS: CZ1900000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22; R:22-27
• Safety Statements: 22-24/25; 36; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H302 + H332
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥95.0% (T); 95+%; 97%; 98%
• Grade: purum
• Linear Formula: C6H4(CN)2

DETAILS

MP Biomedicals - 05215721

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 145858

Packaging
5, 250 g in glass bottle

REFERENCES

• Converts aromatic carboxylic acids to nitriles on heating, in a synthetically useful exchange reaction: J. Org. Chem., 23, 1350 (1958).