Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Benzonitrile, 4-(trifluoromethyl)-
4-(TRIFLUOROMETHYL)BENZONITRILE · P-TRIFLUOROMETHYLBENZONITRILE · Benzonitrile, 4-(trifluoromethyl)- · PTF-CN · Trifluoro-p-tolunitr · 4-Cyanobenzotrifloride · p-Cyanobenzotrifluoride · 4-CYANOBENZOTRIFLUORIDE
식별자 및 물리적 특성
| CAS No. | 455-18-5 |
|---|---|
| 분자식 | C8H4F3N |
| 평균 분자량 | 171.12 g/mol |
| 단동위원소 질량 | 171.02958362 g/mol |
| SMILES | N#Cc1ccc(C(F)(F)F)cc1 |
| InChIKey | DRNJIKRLQJRKMM-UHFFFAOYSA-N |
| PubChem CID | 67995 |
| EC No. | 207-239-1 |
| DTXSID | DTXSID5060015 |
화학 및 물리적 성질
| XLogP | 2.9 |
|---|---|
| 극성 표면적 | 23.8 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 192 |
| 녹는점 | 39-41 °C(lit.) |
| 끓는 점 | 80-81 °C20 mm Hg(lit.) |
| 밀도 | 1.278 g/mL at 25 °C(lit.) |
| 굴절률 | n20/D 1.4583(lit.) |
| 인화점 | 161 °F |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | 물에 불용성 |
| 용해도 | 클로로포름, 메탄올에 용해됨 |
| 물리적 상태 | powder to lump to clear liquid |
| 비중 | 1.278 |
| 색상 | White or Colorless to Light yellow |
| BRN | 2046478 |
| InChI | 1S/C8H4F3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H |
| InChIKey | DRNJIKRLQJRKMM-UHFFFAOYSA-N |
| SMILES | FC(F)(F)c1ccc(cc1)C#N |
| NIST | 4-Trifluoromethylbenzoic acid nitrile(455-18-5) |
| EPA | Benzonitrile, 4-(trifluoromethyl)- (455-18-5) |
화학적 성질
white to light yellow crystal powder
안전 및 규제
| GHS 분류 | DangerH228 (44.3%): Flammable solid [Danger Flammable solids]H302 (96.6%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (54.5%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (10.2%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (10.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (52.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]P210, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 88 reports by companies from 10 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. |
|---|---|
| 규제 정보 | Status: No longer Valid Update: 26-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22181Benzonitrile, 4-(trifluoromethyl)-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Flam. Sol. 1 (44.3%)Acute Tox. 4 (96.6%)Acute Tox. 4 (54.5%)Skin Irrit. 2 (10.2%)Eye Irrit. 2A (10.2%)Acute Tox. 4 (52.3%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 운송 번호(UN) | UN 1325 4.1/PG 2 |
| 관세 코드 | 29269095 |
| 위험 문구(R) | 20/21/22-11 |
| 위험 표시 | Xn,F |
| 안전 문구(S) |
용도
일반 설명
4-(Trifluoromethyl)benzonitrile is a key intermediate in the synthesis of fluvoxamine. It participates in nickel-catalyzed arylcyanation reaction of 4-octyne.