2-Fluoro-5-nitrobenzotrifluoride

HCID 94954CAS 400-74-8

기본 정보

표준 SMILES: O=[N+]([O-])c1ccc(F)c(C(F)(F)F)c1
InChIKey: DNTHMWUMRGOJRY-UHFFFAOYSA-N
분자식: C7H3F4NO2
평균 분자량: 209.1 g/mol
단동위원소 질량: 209.00999122

이름 및 식별자

우선 이름: 2-Fluoro-5-nitrobenzotrifluoride
IUPAC: 1-fluoro-4-nitro-2-(trifluoromethyl)benzene
영어명: 2-Fluoro-5-nitrobenzotrifluoride
분자식: C7H3F4NO2
분자량: 209.1

이름 및 동의어

2-Fluoro-5-nitrobenzotrifluoride400-74-8alpha,alpha,alpha-2-TetrafluorotolueneQLT47ACG6NNSC-10302DTXSID20193064RefChem:1063103DTXCID30115555206-925-81-Fluoro-4-nitro-2-(trifluoromethyl)benzeneMFCD00024576Benzene, 1-fluoro-4-nitro-2-(trifluoromethyl)-

이름 더 보기

BUTTPARK 45\01-662-Fluoro-5-nitrobenz?,?,?-2-tetrafluorotoluene2-Fluoro-5-Nitrobenzotrifluoriα,α,α-trifluoro-2-nitrotoluene2-Fluor-5-nitrobenzotrifluorid2-fluoro-5-nitrotrifluorotoluol2-fluoro-5-nitrotrifluorotoluene

EINECS 206-925-8UNII-QLT47ACG6N1-fluoro-4-nitro-2-trifluoromethyl-benzene1-fluoro-2-(trifluoromethyl)-4-nitrobenzene2-fluoro-5-nitro-benzotrifluoride2-trifluoromethyl-4-nitro-fluorobenzene1-floro-4-nitro-2-trifluoromethylbenzeneSY001777

데이터베이스 식별자

CAS: 400-74-8
PubChem CID: 94954
DTXSID: DTXSID20193064
UNII: QLT47ACG6N
EC Number: 206-925-8
Nikkaji: J213.646E

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 45.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 6
회전 가능 결합 수: 0
무거운 원자 수: 14
형식 전하: 0
복잡도: 225

실험 및 물리화학적 성질

SpringerMaterials Properties19F nuclear magnetic resonance spectrum

물리화학적 성질

녹는점: 22 · 22-24°C
끓는 점: 105 · 105-110 °C/25 mmHg (lit.)
밀도: 1.522 g/mL · 1.522 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.465(lit.)
인화점: 197 °F · 197 °F
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 투명한 액체
색상: Light yellow to Amber to Dark green
Specific Gravity: 1.522 · 1.522
BRN: 1881423 · 1881423
InChI: 1S/C7H3F4NO2/c8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-3H
InChIKey: DNTHMWUMRGOJRY-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc(F)c(c1)C(F)(F)F
NIST: 2 · 2-Fluoro-5-nitrobenzotrifluoride(400-74-8)

화학적 성질

clear yellowish liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (14.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (14.6%)

안전 데이터

wgk: 3
ridadr: UN2810
HS 번호: 29049090
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-36/37/39-23
포장분류: III
위험 등급: 6.1
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

용도2-Fluoro-5-nitrobenzotrifluoride may be used in the synthesis of [3-(4-nitro-2-trifluoromethylphenyl)aminophenyl]dihydroxyborane.

일반 설명2-Fluoro-5-nitrobenzotrifluoride is formed during the fluorodenitration of 2-(4-chlorobenzene sulfonyl)-5-nitrotrifluoride using tetramethyl ammonium fluoride.