Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
o-Nitrobenzonitrile
O-NITROBENZONITRILE · 2-nitro-benzonitril · 2-CYANONITROBENZENE · 2-NITROBENZONITRILE · o-nitro-benzonitril · o-Cyanonitrobenzene · Benzonitrile,2-nitro- · Benzonitrile, o-nitro-
식별자 및 물리적 특성
| CAS No. | 612-24-8 |
|---|---|
| 분자식 | C7H4N2O2 |
| 평균 분자량 | 148.12 g/mol |
| 단동위원소 질량 | 148.02727738 g/mol |
| SMILES | N#Cc1ccccc1[N+](=O)[O-] |
| InChIKey | SWBDKCMOLSUXRH-UHFFFAOYSA-N |
| PubChem CID | 11922 |
| EC No. | 210-301-0 |
| DTXSID | DTXSID80210100 |
화학 및 물리적 성질
| XLogP | 1 |
|---|---|
| 극성 표면적 | 69.6 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 200 |
| 녹는점 | 107-109 °C (lit.) 108-110 °C |
| 끓는 점 | 165 °C (16 mmHg) |
| 밀도 | 1.4015 (rough estimate) |
| 굴절률 | 1.5300 (estimate) |
| 인화점 | 165°C/16mm |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | 결정성 분말 |
| 색상 | 노란색 |
| 용해도 | 물에 불용성. |
| BRN | 638987 |
| InChI | InChI=1S/C7H4N2O2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H |
| InChIKey | SWBDKCMOLSUXRH-UHFFFAOYSA-N |
| SMILES | C(#N)C1=CC=CC=C1[N+]([O-])=O |
| NIST | 2-Nitrobenzoic acid nitrile(612-24-8) |
화학적 성질
YELLOW CRYSTALLINE POWDER
안전 및 규제
| GHS 분류 | DangerH302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]H311 (11.1%): Toxic in contact with skin [Danger Acute toxicity, dermal]H332 (88.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]P261, P262, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P316, P317, P321, P330, P361+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (88.9%)Acute Tox. 3 (11.1%) |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | DI4903000 |
| 운송 번호(UN) | 3276 |
| 관세 코드 | 29269090 |
| 위험 문구(R) | 20/22-36/37/38 |
| 위험 표시 | Xn,Xi |
| 안전 문구(S) | 22-24/25-36-26 |
| 포장분류 | III |
| 위험 등급 | 6.1 |
| 위험 참고 사항 | Irritant |
용도
용도
ET catalysis of Au25 in intramolecular cascade reaction of 2-nitrobenzonitrile, from which 2-amniobenzamide (a precursor of significant pharmaceuticals20,21) is produced with high yield. fluorodenitration of 2-nitrobenzonitrile with Rb18F in DMSO gave an 85% yield of the 18F-labelled benzonitrile after only 20 minutes at 150°C.