2-클로로-5-니트로벤조트리플로라이드
2-클로로-5-니트로벤조트리플로라이드 · 1-CHLORO-4-NITRO-2-(TRIFLUOROMETHYL)BENZENE · TIMTEC-BB SBB007665 · 2-chloro-5-nitrobenzotrifuoride · 2-chloro-5-nitrotrifluorotoluol · 2-Chloro-5-nitrobenzotriluoride · 2-CHLORO-5-NITROBENZOTRIFLUORIDE · 5-NITRO-2-CHLOROBENZOTRIFLUORIDE
식별자 및 물리적 특성
| CAS No. | 777-37-7 |
|---|---|
| 분자식 | C7H3ClF3NO2 |
| 평균 분자량 | 225.55 g/mol |
| 단동위원소 질량 | 224.98044068 g/mol |
| SMILES | O=[N+]([O-])c1ccc(Cl)c(C(F)(F)F)c1 |
| InChIKey | HQROXDLWVGFPDE-UHFFFAOYSA-N |
| PubChem CID | 61213 |
| EC No. | 212-287-1 |
| DTXSID | DTXSID3061130 |
| 현지명 | 2-클로로-5-니트로벤조트리플로라이드 |
화학 및 물리적 성질
| XLogP | 4 |
|---|---|
| 극성 표면적 | 45.8 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 5 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 14 |
| 형식 전하 | 0 |
| 복잡도 | 228 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| 녹는점 | 22°C |
| 끓는 점 | 108 °C/10 mmHg (lit.) |
| 밀도 | 1.527 g/mL at 25 °C (lit.) |
| 굴절률 | n20/D 1.508(lit.) |
| 인화점 | 210 °F |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | powder to lump to clear liquid |
| 색상 | White or Colorless to Yellow |
| 비중 | 1.527 |
| BRN | 2216169 |
| InChI | 1S/C7H3ClF3NO2/c8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-3H |
| InChIKey | HQROXDLWVGFPDE-UHFFFAOYSA-N |
| SMILES | [O-][N+](=O)c1ccc(Cl)c(c1)C(F)(F)F |
| NIST | Benzene, 1-chloro-4-nitro-2-(trifluoromethyl)-(777-37-7) |
| EPA | 2-Chloro-5-nitrobenzotrifluoride (777-37-7) |
화학적 성질
Clear colourless to light yellow liquid
안전 및 규제
| GHS 분류 | WarningH302 (89.4%): 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| Hazard Classes and Categories | Acute Tox. 4 (89.4%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 운송 번호(UN) | 2810 |
| 관세 코드 | 29039990 |
| 위험 문구(R) | 22-36/37/38-20/21/22 |
| 위험 표시 | Xn,Xi |
| 안전 문구(S) | 26-36/37/39-36 |
| 포장분류 | III |
| 위험 등급 | 6.1Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 위험 참고 사항 | Irritant |
| 저장 분류 | 10 - Combustible liquids |
용도
용도
2-Chloro-5-nitrobenzotrifluoride is a polysubstituted organic fluorotoluene analogue. Its molecular structure has a reactive group chlorine atom at the 2-position and a nitro group at the 5-position. Therefore, the substance has high chemical reactivity and is widely used in the field of organic synthesis. It can be used to prepare asymmetric and symmetric diamine monomers containing trifluoromethyl groups, which in turn can be used to further prepare soluble polyimide, a multifunctional molecular material[1].