기본 정보
- 표준 SMILES
O=S(=O)(Oc1ccccc1)C(F)(F)F- InChIKey
GRJHONXDTNBDTC-UHFFFAOYSA-N- 분자식
- C7H5F3O3S
- 평균 분자량
- 226.17 g/mol
- 단동위원소 질량
- 225.99114968
이름 및 식별자
- 우선 이름
- Phenyl Trifluoromethanesulfonate
- IUPAC
- phenyl trifluoromethanesulfonate
- 영어명
- Phenyl trifluoromethanesulfonate
- 분자식
- C7H5F3O3S
- 분자량
- 226.17
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
17763-67-6- PubChem CID
- 548641
- DTXSID
DTXSID40338354- EC Number
- 628-760-4
- Nikkaji
- J322.743J
물성
구조 계산 물성
- XLogP
- 2.5
- 극성 표면적
- 51.8 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 272
물리화학적 성질
- 끓는 점
- 99 · 99-100 °C/60 mmHg (lit.)
- 밀도
- 1.396 g/mL · 1.396 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.435(lit.)
- 인화점
- 160 °F · 160 °F
- 저장 조건
- Inert atmosphere,Room Temperature
- 물리적 상태
- 투명한 액체
- 색상
- 무색 내지 거의 무색
- InChI
- InChI=1S/C7H5F3O3S/c8-7(9,10)14(11,12)13-6-4-2-1-3-5-6/h1-5H
- InChIKey
- GRJHONXDTNBDTC-UHFFFAOYSA-N
- SMILES
- C(F)(F)(F)S(OC1=CC=CC=C1)(=O)=O
화학적 성질
Colorless Liquid.
안전 및 규제
GHS 분류
GHS Classification
Danger
H301 (97.5%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P262, P264, P270, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P361+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
안전 데이터
- wgk
- 3
- ridadr
- UN 2927 6.1/PG 2
- HS 번호
- 29049090
- risk_code
- 36/37/38-34-24/25
- hazard_code
- T
- safety_code
- 26-36-45-36/37/39
- 위험 등급
- 6.1, 8
- Hazard Classifications
- Acute Tox. 3 OralSkin Corr. 1B
- 스토리지 클래스
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
화학 및 산업
응용 분야
용도Phenyl trifluoromethanesulfonate (phenyl triflate) may be used in the following studies:As an arylating agent for the asymmetric α-arylation of ketones catalyzed by Pd(dba)2 and difluorphos.As a reactant in the one pot synthesis of carbazoles by palladium-catalyzed N-arylation of anilines with phenyl triflate followed by oxidative coupling.Synthesis of N-(2,6-diarylbenzoyl)anilines by diarylation of benzanilides with phenyl triflate in the presence of palladium-based catalyst.As an arylating agent in the synthesis of (R)-2-phenyl-2,3-dihydrofuran by the arylation of 2,3-dihydrofuran.
일반 설명Phenyl trifluoromethanesulfonate (phenyl triflate) is an aryl fluorosulphonate. It has been synthesized by the reaction of phenol with fluorosulphonic anhydride.
제조 방법
Synthesis of Phenyl trifluoromethanesulfonate: The reaction of phenol (1.00 g, 10.6 mmol) with triflic anhydride as outlined in the general procedure provided phenyl trifluoromethanesulfonate as colorless oil (0.73 g, 30%).1H NMR (400 MHz, CDCl3) δ 7.50 – 7.42 (m, 2H), 7.41 – 7.36 (m, 1H), 7.32 – 7.24 (m, 2H).
상·하류 제품 정보
하류 제품
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