5-Chloro-2-nitrobenzotrifluoride
4-CHLORO-1-NITRO-2-(TRIFLUOROMETHYL)BENZENE · 5-CHLORO-2-NITRO- · TIMTEC-BB SBB009905 · 4-Chloro-1-nitro-2- · Regorafenib impurity 119 · 2-nitro-5-fluorotrifluorotoluol · 5-Chloro-2-Nitrobenzotrifluride · 5-Chloro-2-nitrobenzotriluoride
식별자 및 물리적 특성
| CAS No. | 118-83-2 |
|---|---|
| 분자식 | C7H3ClF3NO2 |
| 평균 분자량 | 225.55 g/mol |
| 단동위원소 질량 | 224.98044068 g/mol |
| SMILES | O=[N+]([O-])c1ccc(Cl)cc1C(F)(F)F |
| InChIKey | CFPIGEXZPWTNOR-UHFFFAOYSA-N |
| PubChem CID | 67052 |
| EC No. | 204-280-7 |
| DTXSID | DTXSID30151998 |
화학 및 물리적 성질
| XLogP | 3.8 |
|---|---|
| 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 |
| PFAS | PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| 녹는점 | 21 °C |
| 끓는 점 | 222-224 °C |
| 밀도 | 1.526 g/mL at 25 °C(lit.) |
| 증기압 | 56-1013hPa at 130-222.5℃ |
| 굴절률 | n20/D 1.499(lit.) |
| 인화점 | 217 °F |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | 투명한 액체 |
| 비중 | 1.526 |
| 색상 | Light yellow to Yellow to Green |
| 용해도 | 168mg/L(20℃) |
| BRN | 1973477 |
| LogP(분배 계수) | 3.42 at 25℃ |
| NIST | 5-Chloro-2-nitrobenzotrifluoride(118-83-2) |
화학적 성질
colorless to light yellow liquid
안전 및 규제
| GHS 분류 | WarningH302 (14.3%): 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 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Status: Active Update: 03-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/11764 |
| Hazard Classes and Categories | Acute Tox. 4 (14.3%) |
| 수질 위해 등급(WGK) | 2 |
| 운송 번호(UN) | 2810 |
| 관세 코드 | 29049090 |
| 위험 문구(R) | 36/37/38-20/21/22 |
| 위험 표시 | Xi,Xn |
| 안전 문구(S) | 26-28-36/39-36/37/39-36 |
| 포장분류 | III |
| 위험 등급 | 6.1 |
| 기존화학 물질 | KE-05794 |
| 위험 참고 사항 | Irritant |
용도
개요
5-Chloro-2-nitrobenzotrifluoride (5-chloro-2-nitrobenzotrifluoride) is an organic compound that is mainly used in the field of organic synthesis, especially in the pharmaceutical industry as an intermediate for the synthesis of certain drugs.
용도
5-Chloro-2-nitrobenzotrifluoride serves as a reagent for synthesizing 2,6-dimethyl-4-(4-nitro-3-(trifluoromethyl)phenoxy)aniline by reacting with 4-amino-3,5-xylenol[1]. It reacts with hexadecylamine under reflux to produce N-hexadecyl-4-nitro-3-(trifluoromethyl)aniline (Amp-NTA)[2].