2-Benzanine
Isoquinoline
CAS: 119-65-3
Molecular Formula: C9H7N
2-Benzanine - Names and Identifiers
| Name | Isoquinoline |
| Synonyms | NSC 3395 AI3-10035 CCRIS 5752 2-Benzanine Isochinolin ISOQUINOLIN 2-Benzazine Isoquinoline FEMA No. 2978 Benzopyridine beta-Quinoline UNII-JGX76Y85M6 2-Azanaphthalene Benzo(c)pyridine 3,4-Benzopyridine Isochinolin [Czech] Isoquinoline (6CI,8CI,9CI) |
| CAS | 119-65-3 |
| EINECS | 204-341-8 |
| InChI | InChI=1/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H |
| InChIKey | AWJUIBRHMBBTKR-UHFFFAOYSA-N |
2-Benzanine - Physico-chemical Properties
| Molecular Formula | C9H7N |
| Molar Mass | 129.16 |
| Density | 1.099 g/mL at 25 °C (lit.) |
| Melting Point | 26-28 °C (lit.) |
| Boling Point | 242-243 °C (lit.) |
| Flash Point | 225°F |
| JECFA Number | 1303 |
| Water Solubility | practically insoluble |
| Solubility | 5g/l |
| Vapor Presure | 5Pa at 20℃ |
| Appearance | Low Melting Solid |
| Color | Light brown |
| Merck | 14,5222 |
| BRN | 107549 |
| pKa | 5.42(at 20℃) |
| PH | 7.5 (5g/l, H2O, 20℃) |
| Storage Condition | 2-8°C |
| Refractive Index | n20/D 1.623(lit.) |
| Physical and Chemical Properties | colorless liquid or crystal. There is the smell of benzaldehyde. Present in coal tar. Density 1.099. Melting point 26.48 °c. Boiling point 243 °c. Insoluble in water. Soluble in dilute acid and most organic solvents. density 1.099 |
| Use | Used as intermediates in the synthesis of drugs, dyes, pesticides and gas chromatography |
2-Benzanine - Risk and Safety
| Hazard Symbols | T - Toxic |
| Risk Codes | R22 - Harmful if swallowed R24 - Toxic in contact with skin R38 - Irritating to the skin R52/53 - Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment. R36/38 - Irritating to eyes and skin. R21/22 - Harmful in contact with skin and if swallowed. R45 - May cause cancer |
| Safety Description | S36/37 - Wear suitable protective clothing and gloves. S45 - In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) S36/37/39 - Wear suitable protective clothing, gloves and eye/face protection. S61 - Avoid release to the environment. Refer to special instructions / safety data sheets. S53 - Avoid exposure - obtain special instructions before use. |
| UN IDs | UN 2811 6.1/PG 3 |
| WGK Germany | 2 |
| RTECS | NW6825000 |
| TSCA | Yes |
| HS Code | 29334900 |
| Hazard Class | 6.1 |
| Packing Group | II |
| Toxicity | LD50 orally in rats: 360 mg/kg (Smyth) |
2-Benzanine - Reference Information
| FEMA | 2978 | ISOQUINOLINE |
| LogP | 2.08 |
| dissociation constant | 5.19 at 25 ℃ |
| NIST chemical information | information provided by: webbook.nist.gov (external link) |
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| content analysis | The measurement was performed by gas-liquid chromatography under the same conditions as "α-allyl ionone (03411). |
| toxicity | GRAS(FEMA). |
| usage limit | FEMA(mg/kg): Soft drink 0.25; Cold drink 0.25; Candy 1.0; Baked goods 0.004 1.0. Moderate limits (FDA § 172.515,2000). |
| Use | flavor. Mainly used for the preparation of vanilla flavor. used in the production of pesticides, pharmaceuticals, rubber accelerators, color film sensitizers, dyes and other products. used as gas chromatography stationary liquid and analytical reagent, also used in the pharmaceutical industry production of schistosomiasis drugs (praziquantel), anti-malaria; Rubber vulcanization accelerator, chemical reagents, etc. can manufacture drugs and highly effective pesticides, after oxidation can be made into pyridine carboxylic acid, its derivatives can be used to make color films and dyes. Used as intermediates in the synthesis of drugs, dyes, pesticides and gas chromatography. It is used in the production of pesticide, medicine, rubber accelerator, color film sensitizer, dye and other products. It is used as the raw material of medicine, dye, insecticide, anion exchange resin, etc., the preservative of iron, the curing agent of soluble phenolic resin, etc. The addition compounds formed with metals can be used for the quantitative determination of nickel and cadmium and the qualitative determination of precious metals. |
| production method | the crude quinoline containing 83% quinoline, 15% Isoquinoline and 2% methylquinoline can be used as the resource of isoquinoline, however, in general, after the crude quinoline fraction section at 237.5-239.5 ° C. Is cut, the fraction section at 73-246 ° C. Is further cut as a raw material for extracting isoquinoline. This fraction partially separated off 2-methylquinoline 13-28% and quinoline about 3.9% in the form of hydrochloride. The isoquinoline fraction is reacted with 98% sulfuric acid in an alcohol solution at 35% ° C. To form isoquinoline sulfonate. Upon cooling, isoquinoline sulfonate crystallizes out before its homolog sulfonate. After filtration, recrystallization is carried out with 85% ethanol, and then 20% ammonia water is decomposed. After washing the formed oil layer with water, the distillate at 242-243 ° C. Is cut by rectification, and isoquinoline with a purity of more than 95% is obtained. A coal tar having a boiling range of 238 to 250 ° C. Is obtained by repeated freezing separation. |
| category | flammable liquid |
| toxicity grade | poisoning |
| Acute toxicity | oral-rat LD50: 360 mg/kg |
| stimulation data | Skin-rabbits 10 mg/24 h mild; eye-rabbit 250 μg severe |
| flammability hazard characteristics | flammable in open flame, high temperature, strong oxidant; combustion emission toxic nitrogen oxide smoke |
| storage and transportation characteristics | The package is complete, light, light; The warehouse is ventilated, away from open flame, high temperature, and oxidant, strong acid stored separately |
| fire extinguishing agent | foam, carbon dioxide, dry powder, sand, water mist |
Last Update：2024-04-09 02:00:04
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