CAS 880-78-4 Pentafluoronitrobenzene (HCID 70154)

기본 정보

CAS: 880-78-4
표준 SMILES: O=[N+]([O-])c1c(F)c(F)c(F)c(F)c1F
InChIKey: INUOFQAJCYUOJR-UHFFFAOYSA-N
분자식: C6F5NO2
평균 분자량: 213.06 g/mol
단동위원소 질량: 212.98491934

이름 및 식별자

우선 이름: Pentafluoronitrobenzene
IUPAC: 1,2,3,4,5-pentafluoro-6-nitrobenzene
현지명: 펜타플로로니트로벤젠
영어명: Pentafluoronitrobenzene
분자식: C6F5NO2
분자량: 213.06

이름 및 동의어

Pentafluoronitrobenzene880-78-41,2,3,4,5-Pentafluoro-6-nitrobenzeneNitropentafluorobenzeneEINECS 212-915-4DTXSID90236755RefChem:171370DTXCID20159246212-915-4INUOFQAJCYUOJR-UHFFFAOYSA-N2,3,4,5,6-PentafluoronitrobenzeneBenzene, pentafluoronitro-

이름 더 보기

펜타플로로니트로벤젠펜타플루오로나이트로벤젠PENTAFLUORONITROBENZperfluoronitrobenzenebenzene,pentafluoronitro-1-NitropentafluorobenzenePentafluoronitrobenzene>Pentafluoronitrobenzene 98%Pentafluoronitrobenzene,98%

MFCD000070491,2,3,4,5-pentafluoro-6-nitro-benzeneH2E9EAQ44SPentafluoronitrobenzene, 98%2,3,4,5,6-pentafluoro-1-nitrobenzeneP1228EN300-258691,2,3,4,5-Pentafluoro-6-nitrobenzenetrobenzene

데이터베이스 식별자

CAS: 880-78-4
PubChem CID: 70154
DTXSID: DTXSID90236755
UNII: H2E9EAQ44S
EC Number: 212-915-4
Nikkaji: J195.175K

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 45.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 7
회전 가능 결합 수: 0
무거운 원자 수: 14
형식 전하: 0
복잡도: 219

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: -22.65 °C · -22.65°C
끓는 점: 158 · 158-161 °C(lit.)
밀도: 1.656 g/mL · 1.656 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.447(lit.)
인화점: 195 °F · 195 °F
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 투명한 액체
색상: 무색~황색
InChI: 1S/C6F5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9
InChIKey: INUOFQAJCYUOJR-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1c(F)c(F)c(F)c(F)c1F

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationBenzene, pentafluoronitro-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29049090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 2건

용도Pentafluoronitrobenzene has been used in the preparation of p-azidotetrafluoroaniline, a new photoaffinity reagent.

일반 설명Electron attachment to pentafluoronitrobenzene has been studied in the energy range 0-16eV by means of a crossed electron-molecular beam experiment with mass spectrometric detection of the anions. The electroreduction of pentafluoronitrobenzene in dimethylformamide solution results in the formation of the dimer, octafluoro-4,4′-dinitro-biphenyl.