5-Chloro-2-nitrobenzotrifluoride

HCID 67052CAS 118-83-2

기본 정보

표준 SMILES: O=[N+]([O-])c1ccc(Cl)cc1C(F)(F)F
InChIKey: CFPIGEXZPWTNOR-UHFFFAOYSA-N
분자식: C7H3ClF3NO2
평균 분자량: 225.55 g/mol
단동위원소 질량: 224.98044068

이름 및 식별자

우선 이름: 5-Chloro-2-nitrobenzotrifluoride
IUPAC: 4-chloro-1-nitro-2-(trifluoromethyl)benzene
영어명: 5-Chloro-2-nitrobenzotrifluoride
분자식: C7H3ClF3NO2
분자량: 225.55

이름 및 동의어

5-Chloro-2-nitrobenzotrifluoride4-Chloro-1-nitro-2-(trifluoromethyl)benzene2-nitro-5-chlorobenzotrifluorideBenzene, 4-chloro-1-nitro-2-(trifluoromethyl)-5-Chloro-alpha,alpha,alpha-trifluoro-2-nitrotolueneNN9BZF8WYADTXSID301519985-CHLORO-2-NITRO(TRIFLUOROMETHYL)BENZENE4-NITRO-3-TRIFLUOROMETHYL-1-CHLOROBENZENETOLUENE, 5-CHLORO-.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-2-NITRO-RefChem:102333DTXCID4074489

이름 더 보기

5-CHLORO-2-NITRO-TIMTEC-BB SBB0099054-Chloro-1-nitro-2-Regorafenib impurity 1192-nitro-5-fluorotrifluorotoluol5-Chloro-2-Nitrobenzotrifluride5-Chloro-2-nitrobenzotriluoride3-CHLORO-6-NITROBENZOTRIFLUORIDE

TOLUENE, 5-CHLORO-ALPHA,ALPHA,ALPHA-TRIFLUORO-2-NITRO-CFPIGEXZPWTNOR-UHFFFAOYSA-N118-83-2MFCD000072985-chloro-2-nitro-a,a,a-trifluorotolueneUNII-NN9BZF8WYADS-134134-Chloro-1-nitro-2-(trifluoromethyl)benzene #

데이터베이스 식별자

CAS: 118-83-2
PubChem CID: 67052
DTXSID: DTXSID30151998
UNII: NN9BZF8WYA
EC Number: 204-280-7
Nikkaji: J141.352J

물성

구조 계산 물성

XLogP: 3.8
극성 표면적: 45.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 0
무거운 원자 수: 14
형식 전하: 0
복잡도: 228

실험 및 물리화학적 성질

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

물리화학적 성질

녹는점: 21 °C · 21 °C
끓는 점: 222 · 222-224 °C
밀도: 1.526 g/mL · 1.526 g/mL at 25 °C(lit.)
증기압: 56 · 56-1013hPa at 130-222.5℃
굴절률: 20 · n20/D 1.499(lit.)
인화점: 217 °F · 217 °F
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 투명한 액체
Specific Gravity: 1.526 · 1.526
색상: Light yellow to Yellow to Green
수용성: 168 mg/L · 168mg/L(20℃)
BRN: 1973477 · 1973477
LogP: 3.42 at · 3.42 at 25℃
NIST: 5 · 5-Chloro-2-nitrobenzotrifluoride(118-83-2)

화학적 성질

colorless to light yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (14.3%): 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 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 03-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/11764

Hazard Classes and CategoriesAcute Tox. 4 (14.3%)

안전 데이터

wgk: 2
ridadr: 2810
HS 번호: 29049090
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-28-36/39-36/37/39-36
포장분류: III
위험 등급: 6.1
기존화학 물질: KE-05794
위험 참고 사항: Irritant

화학 및 산업

응용 분야 · 2건

개요5-Chloro-2-nitrobenzotrifluoride (5-chloro-2-nitrobenzotrifluoride) is an organic compound that is mainly used in the field of organic synthesis, especially in the pharmaceutical industry as an intermediate for the synthesis of certain drugs.

용도5-Chloro-2-nitrobenzotrifluoride serves as a reagent for synthesizing 2,6-dimethyl-4-(4-nitro-3-(trifluoromethyl)phenoxy)aniline by reacting with 4-amino-3,5-xylenol[1]. It reacts with hexadecylamine under reflux to produce N-hexadecyl-4-nitro-3-(trifluoromethyl)aniline (Amp-NTA)[2].