Isophthalsäuredinitril
Isophthalonitrile
Grundinformationen
- CAS
626-17-5- Standard-SMILES
N#Cc1cccc(C#N)c1- InChIKey
LAQPNDIUHRHNCV-UHFFFAOYSA-N- Summenformel
- C8H4N2
- Durchschnittliche Molmasse
- 128,13 g/mol
- Monoisotopische Masse
- 128,03744813
Überblick
M-phthalodinitrile appears as white, crystalline or flaky solid with an almond-like odor. mp: 161-162 °C (sublimes) Density 1.28 g/cm3 (at 25 °C). Insoluble in water. Soluble in benzene and in acetone. Used as an intermediate in the manufacture of polyurethane paints and varnishes, pharmaceuticals, and agricultural chemicals.
Namen und Bezeichner
- Bevorzugter Name
- Isophthalonitrile
- IUPAC
- benzene-1,3-dicarbonitrile
- Lokaler Name
- Isophthalsäuredinitril
- Englischer Name
- 1,3-Dicyanobenzene
- Summenformel
- C8H4N2
- Molmasse
- 128.13
Namen und Synonyme
Isophthalonitrile1,3-DICYANOBENZENE626-17-51,3-BenzenedicarbonitrileIsophthalodinitrilem-Dicyanobenzene3-Cyanobenzonitrilem-Phthalodinitrile1,3-Benzodinitrilem-BenzenedinitrileIsoftalonitrilIsoftalodinitril
Weitere Namen anzeigen
DCBIPNBENZENE-1,3-DICARBONITRILEM-PHTHALONITRILE
1,3-BenzendikarbonitrilNitril kyseliny isoftaloveDinitrile of isophthalic acidDTXSID7027259m-PDNNSC 878801,3-BIS(CYANO)BENZENEMETA-DICYANOBENZENE
Datenbank-Bezeichner
- CAS
626-17-5- PubChem CID
- 12276
- DTXSID
DTXSID7027259- ChEMBL
CHEMBL3182143- ChEBI
CHEBI:38218- UNII
- 7G36N0292W
- EC Number
- 210-933-7
- Nikkaji
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,8
- Polarare Oberfläche (TPSA)
- 47,6 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 180
Experimentelle und physikochemische Eigenschaften
Chemical ClassesNitrogen Compounds -> Nitriles
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
LogP
0.39
0.8
OdorAlmond-like odor.
Density
4.42 (NIOSH, 2024) - Denser than water; will sink
1.3 g/cm³
4.42
4.42
Color/Form
NEEDLES FROM ALCOHOL
Needle-like, colorless to white, crystalline, flaky solid.
Solubility
Slight (NIOSH, 2024)
SLIGHTLY SOL IN HOT WATER, VERY SOL IN HOT ALCOHOL, ETHER, BENZENE, CHLOROFORM, INSOL IN PETROLEUM ETHER
Solubility in water, g/100ml at 20 °C: 0.07
Slight
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P301+P317, P304+P340, P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 80 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H302: Harmful if swallowed [Warning Acute toxicity, oral]
Gefahrenhinweise
Regulatory Information
Chemical: 1,3-Benzenedicarbonitrile
1,3-Benzenedicarbonitrile is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Benzenedicarbonitrile are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 08-04-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30720
m-Phthalodinitrile: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
DOT LabelPoison
Fire Hazards
Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Combustible. Gives off irritating or toxic fumes (or gases) in a fire. Finely dispersed particles form explosive mixtures in air.
Health HazardsExcerpt from NIOSH Pocket Guide for m-Phthalodinitrile:
Hazards Summary
An oral dose of 250 mg/kg causes convulsions and death in rabbits. Unlike the aliphatic nitriles, aromatic nitriles such as m-phthalodinitrile do not liberate cyanide in the body. No reports of adverse effects were found in a review of 15 years of industrial experience with this chemical. [ACGIH] An eye irritant; [ICSC] See NITRILES.
Chemie und Industrie
Verwendung und Herstellung
Uses
Used in the production of polyurethane coatings and tetrachloroisophthalonitrile; [ACGIH]
CHEM INT FOR AMINES-EG, M-XYLENEDIAMINE
U.S. Exports
(1979) No Data
(1981) No Data
U.S. Imports
(1979) No Data
(1981) No Data
U.S. Production
2022: 81,000 lb
(1979) PROBABLY GREATER THAN 2.27X10+6 GRAMS
(1980) PROBABLY GREATER THAN 2.27X10+6 GRAMS
Industry UsesIntermediate
Methods of ManufacturingVAPOR PHASE AMMOXIDATION OF M-XYLENE WITH AMMONIA
Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
1,3-Benzenedicarbonitrile: ACTIVE
1,3-DICYANOBENZENE WAS AMONG COMPOUNDS PREPARED AND TESTED FOR ANTIINFLAMMATORY ACTIVITY.
THE RECOMMENDED MAXIMUM CONCENTRATION OF ISOPHTHALONITRILE IN WATER SUPPLIES IS 5 MG/L. THIS CONCN IS BELOW THE THRESHOLD FOR ODOR DETECTION (9 MG/L), WILL NOT AFFECT THE SELF-PURIFICATION OF THE STREAM, AND CORRESPONDS TO THE DOSE, 0.25 MG/KG, OBSERVED AS NON-TOXIC.
Anwendungen
Beschreibung1,3-Dicyanobenzene appears as white, crystalline or flaky solid with an almond-like odor. mp: 161-162 °C (sublimes) Density 1.28 g/cm3 (at 25 °C). Insoluble in water. Soluble in benzene and in acetone. Used as an intermediate in the manufacture of polyurethane paints and varnishes, pharmaceuticals, and agricultural chemicals.
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