Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2-Nitro-4-(trifluoromethyl)phenol
2-NITRO-4-(TRIFLUOROMETHYL)PHENOL · 4-Hydroxy-3-nitroben · alpha,alpha,alpha-trifluoro-2 · 2-nitro-4-trifluoromethlphenol · 5-Nitro-2-trifluoromethyl-phenol · 2-Nitro-4-(trifluormethyl)phenol · 4-HYDROXY-3-NITROBENZOTRIFLUORIDE · 2-nitro-4-(trifluoromethyl)-pheno
식별자 및 물리적 특성
| CAS No. | 400-99-7 |
|---|---|
| 분자식 | C7H4F3NO3 |
| 평균 분자량 | 207.11 g/mol |
| 단동위원소 질량 | 207.01432748 g/mol |
| SMILES | O=[N+]([O-])c1cc(C(F)(F)F)ccc1O |
| InChIKey | XZEDEVRSUANQEM-UHFFFAOYSA-N |
| PubChem CID | 9816 |
| EC No. | 206-927-9 |
| DTXSID | DTXSID6059946 |
화학 및 물리적 성질
| XLogP | 2.3 |
|---|---|
| 극성 표면적 | 66.1 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 6 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 14 |
| 형식 전하 | 0 |
| 복잡도 | 225 |
| 끓는 점 | 92-94 °C12 mm Hg(lit.) |
| 밀도 | 1.473 g/mL at 25 °C(lit.) |
| 굴절률 | n20/D 1.504(lit.) |
| 인화점 | 203 °F |
| 저장 조건 | Inert atmosphere,Room Temperature |
| 물리적 상태 | 액체 |
| pKa(산도 계수) | 5.53±0.14(Predicted) |
| 색상 | 노란색에서 주황색으로 |
| BRN | 2215510 |
| InChI | 1S/C7H4F3NO3/c8-7(9,10)4-1-2-6(12)5(3-4)11(13)14/h1-3,12H |
| InChIKey | XZEDEVRSUANQEM-UHFFFAOYSA-N |
| SMILES | Oc1ccc(cc1[N+]([O-])=O)C(F)(F)F |
| EPA | Phenol, 2-nitro-4-(trifluoromethyl)- (400-99-7) |
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.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 | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.9%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | GP2984950 |
| 독성 | LD50 ipr-mus: 800 mg/kg JPMSAE 57,1763,68 |
| 관세 코드 | 29089990 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-37/39-36 |
| 위험 등급 | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 10 - Combustible liquids |
용도
용도
2-Nitro-4-(trifluoromethyl)phenol has been used in the synthesis of 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propionic acid ethyl ester.
일반 설명
2-Nitro-4-(trifluoromethyl)phenol is the major product of solution phase photodecomposition of fluorodifen.