3,4-Difluorobenzonitrile
3,4-fluorobenzonitrile · 3,4-Difluorobenzonit · 3, 4-difluoronitrile · LABOTEST-BB LT00847816 · 3,4-DIFLUOROBENZONITRILE · 3,4-Difluorobenznitriled · 3,4-difluorobenzylnitrile · 3,4- twoFluorobenzonitrile
식별자 및 물리적 특성
| CAS No. | 64248-62-0 |
|---|---|
| 분자식 | C7H3F2N |
| 평균 분자량 | 139.1 g/mol |
| 단동위원소 질량 | 139.02335554 g/mol |
| SMILES | N#Cc1ccc(F)c(F)c1 |
| InChIKey | BTBFCBQZFMQBNT-UHFFFAOYSA-N |
| PubChem CID | 587203 |
| EC No. | 264-751-8 |
| DTXSID | DTXSID00214463 |
화학 및 물리적 성질
| XLogP | 2 |
|---|---|
| 극성 표면적 | 23.8 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 160 |
| 녹는점 | 52-54 °C (lit.) |
| 끓는 점 | 180 °C |
| 밀도 | 1.2490 (estimate) |
| 인화점 | 157 °F |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | 메탄올에 용해됨 |
| 물리적 상태 | powder to lump |
| 색상 | 흰색에서 밝은 노란색 |
| BRN | 2082224 |
| InChI | InChI=1S/C7H3F2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H |
| InChIKey | BTBFCBQZFMQBNT-UHFFFAOYSA-N |
| SMILES | C(#N)C1=CC=C(F)C(F)=C1 |
화학적 성질
white to light yellow crystal powder
안전 및 규제
| GHS 분류 | WarningH302 (92.2%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 51 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (92.2%) |
| 수질 위해 등급(WGK) | 3 |
| 운송 번호(UN) | UN 1325 4.1/PG 2 |
| 관세 코드 | 29269090 |
| 위험 문구(R) | 20/21/22-36/37/38 |
| 위험 표시 | Xn,T,Xi |
| 안전 문구(S) | 26-36/37-36/37/39 |
| 포장분류 | III |
| 위험 등급 | 6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 위험 참고 사항 | Toxic |
| 저장 분류 | 4.1B - Flammable solid hazardous materials |
제조 및 합성 방법
제조 방법
The preparation of 3,4-Difluorobenzonitrile is as follows:To the dry reactor was added 289.6 kg (1.843 kmoles) of 3,4-difluorobenzamide and 800 kg of dichloroethane solution, 241.2 kg (2.02 kmoles) of dichlorosulfoxide and catalyst DMF I.5 And the reaction was carried out at 50 ° C for 5 hours with stirring. After the reaction was complete, the reaction solution was poured into ice water with stirring and the mixture was separated to obtain a crude product having a qualitative content of 96% of 3,4-difluorobenzonitrile 259.1 kg (1.788 kmoles) in 97% yield. The crude product was distilled to give a qualitative content of 99% of 3,4,8-difluorobenzonitrile 248.6 kg (1.77 kmoles) and a distillation yield of 99%.