ChemicalBook--->CAS DataBase List--->91-15-6

91-15-6

91-15-6 Structure

91-15-6 Structure
IdentificationMore
[Name]

Phthalonitrile
[CAS]

91-15-6
[Synonyms]

1,2-BENZENEDICARBONITRILE
1,2-DICYANOBENZENE
O-PHTHALODINITRILE
O-PHTHALONITRILE
PHTHALODINITRILE
PHTHALONITRILE
1,2-Benzendikarbonitril
1,2-Benzodinitrile
Ftalodinitril
Ftalonitril
o-Benzenedicarbonitrile
o-Benzenedinitrile
o-Cyanobenzonitrile
o-Dicyanobenzene
o-PDN
o-pdn[qr]
o-phthalodinitrile[qr]
ortho-dicyanobenzene[qr]
Phthalic acid dinitrile
phthalicacid,dinitrile[qr]
[EINECS(EC#)]

202-044-8
[Molecular Formula]

C8H4N2
[MDL Number]

MFCD00001771
[Molecular Weight]

128.13
[MOL File]

91-15-6.mol
Chemical PropertiesBack Directory
[Appearance]

off-white to tan powder
[Melting point ]

137-139 °C (lit.)
[Boiling point ]

227.54°C (rough estimate)
[density ]

1.24
[vapor pressure ]

<1 Pa (25 °C)
[refractive index ]

1.6231 (estimate)
[Fp ]

162°C
[storage temp. ]

Store below +30°C.
[solubility ]

benzene: 50 mg/mL, clear
[form ]

Crystals or Crystalline Powder
[color ]

White to beige
[PH]

7 (H2O)
[Stability:]

Stable. Incompatible with strong bases, strong acids, strong oxidizing agents, strong reducing agents.
[Water Solubility ]

0.56 g/L (25 ºC)
[BRN ]

775028
[Exposure limits]

ACGIH: TWA 1 mg/m3
[CAS DataBase Reference]

91-15-6(CAS DataBase Reference)
[NIST Chemistry Reference]

Phthalonitrile(91-15-6)
[EPA Substance Registry System]

91-15-6(EPA Substance)
Safety DataBack Directory
[Hazard Codes ]

T
[Risk Statements ]

R25:Toxic if swallowed.
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed .
[Safety Statements ]

S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) .
[RIDADR ]

UN 3439 6.1/PG 2
[WGK Germany ]

1
[RTECS ]

TI8575000
[Autoignition Temperature]

>580 °C
[TSCA ]

Yes
[HazardClass ]

6.1
[PackingGroup ]

II
[HS Code ]

29269095
[Safety Profile]

Poison by ingestion, subcutaneous, and intraperitoneal routes. Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits toxic fumes of CN- and NOx. See also NITRILES.
[Hazardous Substances Data]

91-15-6(Hazardous Substances Data)
[Toxicity]

LD50 orally in Rabbit: 85 mg/kg
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Phosphorus oxychloride-->o-Xylene-->Phthalimide-->Phthalic acid
[Preparation Products]

Pigment Yellow 139-->BORON SUBPHTHALOCYANINE CHLORIDE-->Benzonitrile, 2,2',2''-(1,3,5-triazine-2,4,6-triyl)tris--->2-(1,1-Dimethylethyl)benzonitrile-->2-ETHYLBENZONITRILE-->PHTHALOCYANINE PLATINUM-->4-(4-PYRIDYLMETHYL)-1(2H)-PHTALAZINONE-->MAGNESIUM PHTHALOCYANINE-->PALLADIUM PHTHALOCYANINE-->PHTHALAMIDE-->Vatalanib base
Material Safety Data Sheet(MSDS)Back Directory
[msds information]

o-Phthalodinitrile(91-15-6).msds
Hazard InformationBack Directory
[Chemical Properties]

Phthalonitrile is a crystalline powder having a faint grayish yellow color and a slighty aromatic odor, similar to benzonitrile. Phthalonitrile was first described in 1896 when it was isolated during the diazotization of 2-aminobenzonitrile. The compound is sparingly soluble in water (ca. 1 g/L) and soluble in acetone, nitrobenzene, and benzonitrile. It cannot be distilled and polymerizes if heated above the melting point. It is not explosive and is difficult to ignite, but the dust can explode.
[Uses]

Phthalonitrile is used as a starting material for producing phthalocyanine pigments (→ Phthalocyanines), fluorescent brightners, and photographic sensitizers.
[Preparation]

Phthalonitrile can be produced from phthalic acid, phthalic anhydride, phthalamide, or phthalimide by reaction with ammonia and elimination of water at 300–500°C in the gas phase in the presence of a catalyst.
preparation of Phthalonitrile
In a single-stage continuous process, o-xylene is converted to phthalonitrile by reaction with ammonia and oxygen in the gas phase in a fluidized-bed reactor. Generally, metal oxide mixtures containing vanadium, antimony, chromium, and molybdenum, with further active components such as iron, tungsten, and alkali-metal oxides, on an alumina or silica support are used as catalysts.
[Reactions]

The route from o-phthalodinitrile can be represented 4C8H4N2 +M → MPc, where M is a bivalent metal, metal halide, metal alcoholate, or an equivalent amount of metal of valence other than two in a 4:1 molar ratio.
[Flammability and Explosibility]

Notclassified
[Purification Methods]

Crystallise the nitrile from EtOH, toluene or *benzene. It has also been distilled under high vacuum. It is steam volatile. [Beilstein 9 H 815, 9 II 602, 9 III 4199, 9 IV 3268.]
Spectrum DetailBack Directory
[Spectrum Detail]

Phthalonitrile(91-15-6)MS
Phthalonitrile(91-15-6)1HNMR
Phthalonitrile(91-15-6)IR1
Phthalonitrile(91-15-6)IR2
Phthalonitrile(91-15-6)Raman
Phthalonitrile(91-15-6)ESR
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

1,2-Dicyanobenzene, 98%(91-15-6)
[Alfa Aesar]

Phthalonitrile, 98%(91-15-6)
[Sigma Aldrich]

91-15-6(sigmaaldrich)
[TCI AMERICA]

Phthalonitrile,>99.0%(GC)(91-15-6)
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