3-CYANOPHENYL ISOCYANATE

PRODUCT IDENTIFICATION
CAS NO. 16413-26-6

3-CYANOPHENYL ISOCYANATE
EINECS NO.
FORMULA NCC6H4NCO
MOL WT. 144.13

H.S. CODE
TOXICITY
SYNONYMS 3-Isocyanatobenzonitrile; 3-Isocyanatobenzonitrile;
3-Isocianatobenzonitrilo;
SMILES  

CLASSIFICATION

 

PHYSICAL AND CHEMICAL PROPERTIES
PHYSICAL STATE whit yellowish crystalline solid
MELTING POINT 51 - 54 C
BOILING POINT
SPECIFIC GRAVITY
SOLUBILITY IN WATER
pH  
VAPOR DENSITY  

AUTOIGNITION

  

NFPA RATINGS

 Health: 2; Flammability: 0; Reactivity: 0

REFRACTIVE INDEX

 1.413 - 1.415
FLASH POINT 32 C
STABILITY Stable under ordinary conditions. Moisture sensitive

GENERAL DESCRIPTION & APPLICATIONS
Cyanic acid (the isomer of fulminic acid) is an unstable (explosive), poisonous, volatile, clear liquid with the structure of H-O-C≡N (the oxoacid formed from the pseudohalogen cyanide), which is readily converted to cyamelide and fulminic acid. There is another isomeric cyanic acid with the structure of H-N=C=O, called isocyanic acid. Cyanate group (and isocyanate group) can react with itself. Cyanuric acid (also called pyrolithic acid), white monoclinic crystal with the structure of [HOC(NCOH)2N], is the trimer of cyanic acid. The trimer of isocyanic acid is called biuret.
  • Cyanic acid: H-N=C=O or H-O-C≡N
  • Fulminic acid: (H-C=N-O) or H-C≡N-O
  • Isocyanic acid: H-N=C=O
  • Cyanuric acid: HOC(NCOH)2N
  • Biuret: (NH2)CO)2 NH

Cyanic acid hydrolyses to ammonia and carbon dioxide in water. The salts and esters of cyanic acid are cyanates. But esters of normal cyanic acid are not known. The salts and esters of isocyanic acid are isocyanates. The isocyanate group reacts with the hydroxyl functional group to form a urethane linkage. Diisocyanates (or polyisocyanates) are monomers for polyurethane production. Polyurethane is made from a variety of diisocyanates in conjunction with polyether and polyester polyols as co-reactants by addition polymerization which needs at least two -N=C=O groups. Polyurethanes are widely used in the manufacture of flexible and rigid foams, fibres, coatings, and elastomers. If isocyanate monomer is polymerized with amine group, polyurea is produced. Cyanates (or Isocyanates) are readily reacts with various form of amine (including ammonia, primary-, secondary-amines, amides and ureas) and hydroxyl functional group. They are used in the synthesis for the target molecules such as pharmaceuticals, pesticides, textile softener, lubricants and industrial disinfectants. They can convert to polycyclic compounds such as hydantoins and imidazolons. They are used as plastic additives and as heat treatment salt formulations for metals.

SALES SPECIFICATION

APPEARANCE

whit yellowish crystalline solid
ASSAY 98.5% min
MELTING POINT 51 - 54 C
TRANSPORTATION
PACKING
HAZARD CLASS 6.1 (Packing Group: III)
UN NO. 2206
OTHER INFORMATION
Hazard Symbols: XN, Risk Phrases: 20/21/22-36/37/38, Safety Phrases: 7-26-27-37/39

GENERAL DESCRIPTION OF BENZONITRILE
Nitrile is an organic compounds containing cyano group (-C≡N, containing trivalent nitrogen) which is attached to one carbon atom with the general formula RC≡N. Their names are corresponding to carboxylic acids by changing '-ic acid' to '-onitrile', or '-nitrile', whichever preserves a single letter O. Examples are acetonitrile from acetic acid and benzonitrile from benzoic acid. The prefix cyano is used as an alternative naming system to indicate the presence of a nitrile group in a molecule. Sodium cyanide, NaCN; potassium cyanide, KCN; calcium cyanide, Ca(CN)2; and hydrocyanic (or prussic) acid, HCN are examples. Chemically, the simple inorganic cyanides resemble chlorides in many ways. Organic nitriles are used as;

  · Extraction solvent for fatty acids, oils and unsaturated hydrocarbons
  · Solvent for spinning and casting and extractive distillation based on its     selective miscibility with organic compounds.
  · Removing agent of colouring matters and aromatic alcohols
  · Non-aqueous solvent for titrations and for inorganic salts
  · Recrystallization of steroids
  · Parent compound for organic synthesis including ketones and amines
  · Solvent or chemical intermediate in biochemistry (protein sequencing and DNA synthesis)
  · High-pressure liquid chromatographic analysis
  · Catalyst and component of transition-metal complex catalysts
  · Stabilizer for chlorinated solvents
  · Chemical intermediate and solvent for perfumes and pharmaceuticals

Benzonitrile, derived mainly from benzoic acid reaction with lead thiocyanate by heating, is a clear liquid; boils at 191 C. It reacts violently with strong acids to produce toxic hydrogen cyanide. It decomposes on heating producing very toxic fumes, hydrogen cyanide, nitrous oxides.  Benzonitrile is used as a solvent and chemical intermediate for the synthesis of pharmaceuticals, dyestuffs and rubber chemicals through the reactions of alkylation, condensation, esterification, hydrolysis, halogenation or nitration. Benzonitrile and its derivatives are used in the manufacture of lacquers, polymers and anhydrous metallic salts as well as intermediates for pharmaceuticals, agrochemicals, and other organic chemicals.