PHENYLMETHANITRILE
Benzonitrile
CAS: 100-47-0
Molecular Formula: C7H5N
PHENYLMETHANITRILE - Names and Identifiers
| Name | Benzonitrile |
| Synonyms | BN BRR 2BNC Hsdb 45 Nsc 8039 Ai3-24184 Ccris 3184 Benzontrile Fenylkyanid Benzoitrile Benzonitrile Cyanobenzene Phenylcyanide Phenyl cyanide Benzenenitrile PHENYL CYANIDE Benzene, cyano- PHENYLMETHANITRILE Benzenecarbonitrile Benzoic acid nitrile BENZONITRILE OEKANAL, 250 ML |
| CAS | 100-47-0 |
| EINECS | 202-855-7 |
| InChI | InChI:1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H |
| InChIKey | JFDZBHWFFUWGJE-UHFFFAOYSA-N |
PHENYLMETHANITRILE - Physico-chemical Properties
| Molecular Formula | C7H5N |
| Molar Mass | 103.12 |
| Density | 1.01 |
| Melting Point | -13 °C (lit.) |
| Boling Point | 191 °C (lit.) |
| Flash Point | 161°F |
| Water Solubility | 10 g/L (100 ºC) |
| Solubility | 10g/l |
| Vapor Presure | 1 hPa at 20 °C |
| Vapor Density | 3.6 (vs air) |
| Appearance | Liquid |
| Color | Clear colorless to slightly yellow |
| Odor | Almond-like. |
| Exposure Limit | NIOSH: IDLH 14 ppm(25 mg/m3) |
| Maximum wavelength(λmax) | ['λ: 300 nm Amax: 1.0', , 'λ: 310 nm Amax: 0.40', , 'λ: 335 nm Amax: 0.03', , 'λ: 360 |
| Merck | 14,1097 |
| BRN | 506893 |
| Storage Condition | Store below +30°C. |
| Stability | Stable. Incompatible with strong bases, strong acids, strong oxidizing agents, strong reducing agents. Air-sensitive. Combustible. |
| Explosive Limit | 1.4-7.2%(V) |
| Refractive Index | n20/D 1.528(lit.) |
| Physical and Chemical Properties | Colorless oily liquid. There is bitter almond odor, bitter taste. melting point -13 ℃ boiling point 190.7 ℃ relative density 1.0102 refractive index 1.5289 solubility slightly soluble in cold water, 100 ° C in water solubility of 1%; Miscible with commonly used organic solvents. |
| Use | Used as pesticides, dye intermediates and solvent antioxidants |
PHENYLMETHANITRILE - Risk and Safety
| Hazard Symbols | Xn - Harmful |
| Risk Codes | R21/22 - Harmful in contact with skin and if swallowed. R38 - Irritating to the skin |
| Safety Description | 23 - Do not breathe vapour. |
| UN IDs | UN 2224 6.1/PG 2 |
| WGK Germany | 2 |
| RTECS | DI2450000 |
| TSCA | Yes |
| HS Code | 29269090 |
| Hazard Class | 6.1 |
| Packing Group | II |
| Toxicity | LDLo orl-rat: 720 mg/kg AMRL** TR-74-78,74 |
PHENYLMETHANITRILE - Upstream Downstream Industry
| Raw Materials | Toluene Ammonia |
| Downstream Products | 3-Nitrobenzonitrile |
PHENYLMETHANITRILE - Nature
Open Data Verified Data
colorless transparent liquid. There is almond taste. Above 75 °c, explosive vapor/air mixtures may form.
Last Update：2024-01-02 23:10:35
PHENYLMETHANITRILE - Preparation Method
Open Data Verified Data
The reaction of benzaldehyde with hydroxylamine-o-sulfonic acid produces a salt of hydroxylammonium sulfonate, which is then converted to benzonitrile by reaction with a base.
Last Update：2022-01-01 10:08:20
PHENYLMETHANITRILE - Use
Open Data Verified Data
naturally occurring in baked peanuts, hazelnuts, cocoa, and dairy products. For the preparation of daily chemical essence, and improve the stability of the essence. Soap flavor is available up to 2%.
Last Update：2022-01-01 10:08:21
PHENYLMETHANITRILE - Safety
Open Data Verified Data
The rat acute oral LD50 was 720-1500mg/kg, the rat percutaneous LD50 value was 1200mg/kg, and the rabbit was 1250mg/kg. A moderate degree of irritation was observed after 1 day of application to rabbit skin under closed conditions; No irritation was found in a closed skin contact test in humans with a 2% concentration of Vaseline preparation.
Last Update：2022-01-01 10:08:21
PHENYLMETHANITRILE - Reference Information
| relative polarity | 0.333 |
| LogP | 1.5 at 20℃ |
| NIST chemical information | Information provided by: webbook.nist.gov (external link) |
| EPA chemical information | Information provided by: ofmpub.epa.gov (external link) |
| Uses | Benzonitrile is usually used as a precursor for the synthesis of a variety of aromatic compounds and forms a stable coordination complex with transition metals. used as pesticides, dye intermediates and solvent antioxidants, etc. mainly used as intermediates for advanced coatings such as benzylmelamine, as well as intermediates for synthetic pesticides, aliphatic amines, benzoic acids, and as solvents for nitrile rubber, resins, polymers and coatings. The series of intermediates derived from benzylnitrile are mainly: benzylamine, benzamide, thiobenzamide, haloimide, imine ester, thioimine ester, amidoxime, hydrazine and so on. Mainly used for dyeing cotton and vitamin/cotton blended fabrics intermediates and solvents. |
| production method | 1. benzoic acid method benzoic acid is obtained by ammoniation. The catalyst is alumina, and the reaction temperature is 250~350 ℃. 2. Ammonia oxidation method is obtained by oxidizing toluene with air in the presence of ammonia. Toluene is oxidized by vanadium-chromium catalyst at 350 ℃ and then rectified to obtain the finished product. Raw material consumption quota: toluene 2000kg/t, ammonia 1200kg/t. Other methods include diazotization of aniline hydrochloride and nitrous acid, and then react with cuprous cyanide; benzamide reacts with dichlorosulfoxide to prepare benzonitrile. In the above method, cuprous cyanide can be obtained by the action of copper sulfate and potassium cyanide. For example, 60g of copper sulfate, 50g of potassium cyanide and 90ml of water are prepared into cuprous cyanide solution, preheated to 60-70 ℃, 18.6g of aniline, 50ml of hydrochloric acid, 16g of sodium nitrite and 125ml of diazonium salt cold solution are added in batches under intense stirring, the reaction temperature does not exceed 60-70 ℃, and 16g of benzonitrile is separated to be obtained with a yield of 77%. |
| category | toxic substances |
| toxicity classification | poisoning |
| acute toxicity | oral administration-rat LDL0: 720 mg/kg; Oral administration-mouse LD50: 971 mg/kg |
| stimulation data | skin-rabbit 500 mg/24 hours moderate |
| flammability hazard characteristics | more flammable; high heat emits toxic nitrogen oxides and cyanide gas |
| storage and transportation characteristics | warehouse ventilation and low temperature drying; Store separately from oxidants, acids and food additives |
| fire extinguishing agent | dry powder, foam, carbon dioxide, sand; disable acid-base fire extinguishing agent |
| occupational standard | STEL 1 mg/m3 |
| spontaneous combustion temperature | 550°C |
| toxic substance data | information provided by: pubchem.ncbi.nlm.nih.gov (external link) |
| immediate life-threatening and health concentration | 14 ppm (66 mg/m3) |
Last Update：2024-04-09 19:55:45
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Raw Materials for PHENYLMETHANITRILE
Downstream Products for PHENYLMETHANITRILE