2-클로로-5-니트로벤조트리플로라이드

2-Chloro-5-nitrobenzotrifluoride

HCID 61213CAS 777-37-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=[N+]([O-])c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: HQROXDLWVGFPDE-UHFFFAOYSA-N
분자식: C7H3ClF3NO2
평균 분자량: 225.55 g/mol
단동위원소 질량: 224.98044068

이름 및 식별자

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

이름 및 동의어

2-Chloro-5-nitrobenzotrifluoride777-37-7BENZENE, 1-CHLORO-4-NITRO-2-(TRIFLUOROMETHYL)-NSC 9467EINECS 212-287-14-Nitro-2-(trifluoromethyl)chlorobenzeneAI3-28914DTXSID3061130RefChem:86310DTXCID7047986HQROXDLWVGFPDE-UHFFFAOYSA-N1-Chloro-4-nitro-2-(trifluoromethyl)benzene

이름 더 보기

2-클로로-5-니트로벤조트리플로라이드TIMTEC-BB SBB0076652-chloro-5-nitrobenzotrifuoride2-chloro-5-nitrotrifluorotoluol2-Chloro-5-nitrobenzotriluoride5-NITRO-2-CHLOROBENZOTRIFLUORIDE2-Chloro-5-nitrobenzotrifluoride98%2-Chloro-5-nitrobenzotrifluoride,96%2-Chloro-5-nitrobenzotrifluoride 98%

4-Chloro-3-(trifluoromethyl)nitrobenzene3-(Trifluoromethyl)-4-chloronitrobenzeneMFCD000072962-(Trifluoromethyl)-4-nitrochlorobenzeneToluene, 2-chloro-.alpha.,.alpha.,.alpha.-trifluoro-5-nitro-1-chloro-4-nitro-2-trifluoromethyl-benzeneNSC9467SCHEMBL147513

데이터베이스 식별자

CAS: 777-37-7
PubChem CID: 61213
DTXSID: DTXSID3061130
EC Number: 212-287-1
Nikkaji: J38.274D

물성

구조 계산 물성

XLogP: 4
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

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

물리화학적 성질

녹는점: 22 °C · 22°C
끓는 점: 108 °C/10 · 108 °C/10 mmHg (lit.)
밀도: 1.527 g/mL · 1.527 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.508(lit.)
인화점: 210 °F · 210 °F
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to lump to clear liquid
색상: White or Colorless to Yellow
Specific Gravity: 1.527 · 1.527
BRN: 2216169 · 2216169
InChI: 1S/C7H3ClF3NO2/c8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-3H
InChIKey: HQROXDLWVGFPDE-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc(Cl)c(c1)C(F)(F)F
NIST: 1 · Benzene, 1-chloro-4-nitro-2-(trifluoromethyl)-(777-37-7)
EPA: 2 · 2-Chloro-5-nitrobenzotrifluoride (777-37-7)

화학적 성질

Clear colourless to light yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (89.4%): 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

Hazard Classes and CategoriesAcute Tox. 4 (89.4%)

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: 2810
HS 번호: 29039990
risk_code: 22-36/37/38-20/21/22
hazard_code: Xn,Xi
safety_code: 26-36/37/39-36
포장분류: III
위험 등급: 6.1
위험 참고 사항: Irritant
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzene, 1-chloro-4-nitro-2-(trifluoromethyl)-: INACTIVE

응용 분야 · 1건

용도2-Chloro-5-nitrobenzotrifluoride is a polysubstituted organic fluorotoluene analogue. Its molecular structure has a reactive group chlorine atom at the 2-position and a nitro group at the 5-position. Therefore, the substance has high chemical reactivity and is widely used in the field of organic synthesis. It can be used to prepare asymmetric and symmetric diamine monomers containing trifluoromethyl groups, which in turn can be used to further prepare soluble polyimide, a multifunctional molecular material[1].