Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
1-Ethynyl-3-(trifluoromethyl)benzene
Toluene, m-ethenyl-alpha · 3-Ethynylbenzotrifluoride · 3-ethynyl-trifluorotoluene- · 3-Ethynyl-a,a,a-trifluorotoluene · 3-Ethynyl-α,α,α-trifluorotoluene · 3-(Trifluoromethyl)phenylacetylene · 1-Ethynyl-3-(trifluoromethyl)-benzene · Benzene, 1-ethynyl-3-(trifluoroMethyl)-
식별자 및 물리적 특성
| CAS No. | 705-28-2 |
|---|---|
| 분자식 | C9H5F3 |
| 평균 분자량 | 170.13 g/mol |
| 단동위원소 질량 | 170.03433482 g/mol |
| SMILES | C#Cc1cccc(C(F)(F)F)c1 |
| InChIKey | PAHXLHWOHJTWRU-UHFFFAOYSA-N |
| PubChem CID | 2778490 |
| EC No. | 628-245-4 |
| DTXSID | DTXSID80380973 |
화학 및 물리적 성질
| XLogP | 3.2 |
|---|---|
| 극성 표면적 | 0 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 196 |
| 끓는 점 | 146 °C (lit.) |
| 밀도 | 1.178 g/mL at 25 °C (lit.) |
| 굴절률 | n20/D 1.464(lit.) |
| 인화점 | 95 °F |
| 저장 조건 | 2-8°C, stored under nitrogen |
| 물리적 상태 | 액체 |
| 색상 | Lemon to lime |
| InChI | 1S/C9H5F3/c1-2-7-4-3-5-8(6-7)9(10,11)12/h1,3-6H |
| InChIKey | PAHXLHWOHJTWRU-UHFFFAOYSA-N |
| SMILES | FC(F)(F)c1cccc(c1)C#C |
| NIST | 3-CF3-C6H4-CCH(705-28-2) |
안전 및 규제
| GHS 분류 | DangerH225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P317, P321, P330, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Flam. Liq. 2 (100%) |
| 수질 위해 등급(WGK) | 3 |
| 운송 번호(UN) | UN 1993 3/PG 3 |
| 관세 코드 | 2902900000 |
| 위험 문구(R) | 10-20/21/22 |
| 위험 표시 | Xn |
| 안전 문구(S) | 16-26-36-45 |
| 위험 등급 | 3Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralFlam. Liq. 2 |
| 저장 분류 | 3 - Flammable liquids |
용도
용도
3-Ethynyl-α,α,α-trifluorotoluene may be used to synthesize:1-thioacetyl-4[3-trifluoromethyl-1-(ethynyl)phenyl]benzene4-{[4-(3-(trifluoromethyl)phenyl)-1H-1,2,3-triazol-1-yl]methyl}benzoic acid4-{4-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-1-yl}benzoic acid