4-니트로페닐설퍼펜타플루오라이드

4-Nitrophenylsulfur Pentafluoride

HCID 2775740

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 2613-27-6
표준 SMILES: O=[N+]([O-])c1ccc(S(F)(F)(F)(F)F)cc1
InChIKey: AGNCKMHGYZKMLN-UHFFFAOYSA-N
분자식: C6H4F5NO2S
평균 분자량: 249.16 g/mol
단동위원소 질량: 248.98829047

개요

See also: 1-Nitro-4-(pentafluorosulphanyl)benzene (annotation moved to).

이름 및 식별자

우선 이름: 4-Nitrophenylsulfur Pentafluoride
IUPAC: pentafluoro-(4-nitrophenyl)-λ6-sulfane
현지명: 4-니트로페닐설퍼펜타플루오라이드
영어명: 4-Nitrophenylsulfur pentafluoride
분자식: C6H4F5NO2S
분자량: 249.16

이름 및 동의어

4-Nitrophenylsulfur PentafluorideDTXSID90379676RefChem:526016DTXCID90330702671-845-62613-27-64-nitrophenylsulphur pentafluorideMFCD002216191-nitro-4-(pentafluorosulfanyl)benzeneSulfur, pentafluoro(4-nitrophenyl)-, (OC-6-21)-4-(pentafluorosulfur)-nitrobenzenepentafluoro-(4-nitrophenyl)-lambda6-sulfane

이름 더 보기

4-니트로페닐설퍼펜타플루오라이드BUTTPARK 19\10-044-(Pentafluorothio)nitrobenzene6. 4-Nitropentafluorothiophenol-4-Nitrophenylsufur Pentafluroride4-NITROBENZENESULFURPENTAFLUORIDESULFUR, PENTAFLUORO(4-NITROPHENYL)-

4-Nitrobenzenesulphur pentafluoridePentafluoro(4-nitrophenyl)-l6-sulfanep-nitro(pentafluorosulfanyl)benzene4-Nitrophenylsulfurpentafluoride4-NitrophenylsulfuSCHEMBL816323SBB055099AKOS005255114

데이터베이스 식별자

CAS: 2613-27-6
PubChem CID: 2775740
DTXSID: DTXSID90379676
EC Number: 671-845-6
Nikkaji: J1.198.930F

물성

구조 계산 물성

XLogP: 5.1
극성 표면적: 46.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 7
회전 가능 결합 수: 0
무거운 원자 수: 15
형식 전하: 0
복잡도: 274

물리화학적 성질

녹는점: 38 °C · 38 °C
끓는 점: 76 · 76-77°C 12mm
굴절률: 1.4729 · 1.4729
인화점: 76 · 76-77°C/12mm
저장 조건: 2 · 2-8°C, stored under nitrogen
수용성: 물에 불용성
용해도: Soluble in acetonitrile
물리적 상태: powder to lump to clear liquid
색상: White or Colorless to Yellow
BRN: 1986023 · 1986023
Henry's Law Constant: 1.6 · 1.6×10-1 mol/(m3Pa) at 25℃, Ebert et al. (2023)
InChI: InChI=1S/C6H4F5NO2S/c7-15(8,9,10,11)6-3-1-5(2-4-6)12(13)14/h1-4H
InChIKey: AGNCKMHGYZKMLN-UHFFFAOYSA-N
SMILES: C1(=CC=C([N+]([O-])=O)C=C1)S(F)(F)(F)(F)F

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (100%)

안전 데이터

tsca: No
ridadr: 3261
HS 번호: 2929900090
risk_code: 34
hazard_code: Xi,T
safety_code: 26-36/37/39-45
포장분류: III
위험 등급: 6.1
위험 참고 사항: Toxic/Irritant

화학 및 산업

응용 분야 · 1건

용도4-Nitrophenylsulfur Pentafluoride is a halogenated heterocyclic compound that can be used in oxidative fluorination reactions of fluorine, organic synthesis (e.g., synthesis of 4-aminophenylsulfur pentafluoride and fluorine-containing indole analogues).