2,4-Dichloro-1,3-dinitro-5-(trifluoromethyl)benzene

HCID 94398

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 29091-09-6
표준 SMILES: O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Cl
InChIKey: DPQYRXNRGNLPFC-UHFFFAOYSA-N
분자식: C7HCl2F3N2O4
평균 분자량: 304.99 g/mol
단동위원소 질량: 303.92654653

이름 및 식별자

우선 이름: 2,4-Dichloro-1,3-dinitro-5-(trifluoromethyl)benzene
IUPAC: 2,4-dichloro-1,3-dinitro-5-(trifluoromethyl)benzene
영어명: 2,4-Dichloro-3,5-dinitrobenzotrifluoride
분자식: C7HCl2F3N2O4
분자량: 304.99

이름 및 동의어

2,4-Dichloro-3,5-dinitrobenzotrifluoride2,4-Dichloro-1,3-dinitro-5-(trifluoromethyl)benzeneBenzene, 2,4-dichloro-1,3-dinitro-5-(trifluoromethyl)-DTXSID7044639UNII-UPF413436JUPF413436JEINECS 249-420-8DTXCID5024639EC 249-420-82,4-DICHLORO-1-(TRIFLUOROMETHYL)-3,5-DINITROBENZENETOLUENE, 2,4-DICHLORO-.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-3,5-DINITRO-RefChem:82312

이름 더 보기

2,4-Dichloro-3,5-dinDichloro-3,5-dinitrobenzotriflu2,4-Dichloro-3,5-nitrobenzotrifluoride2,4-Chloro-3,5-dinitrobenzotrifluoride2,4-Dichloro-3,5-dinitrobenzotrifluoride98%2,4-Dichloro-3,5-dinitrobenzotrifluoride>2,4-Dichloro-3,5-dinitrobenzotrifluoride 98%2,4-Dichloro-3,5-dinitrotrifluoromethylbenzene

TOLUENE, 2,4-DICHLORO-ALPHA,ALPHA,ALPHA-TRIFLUORO-3,5-DINITRO-249-420-829091-09-6MFCD000424802,4-Dichloro-3,5-dinitro benzotrifluorideSCHEMBL2054426CHEMBL3185425SCHEMBL29659699

데이터베이스 식별자

CAS: 29091-09-6
PubChem CID: 94398
DTXSID: DTXSID7044639
ChEMBL: CHEMBL3185425
UNII: UPF413436J
EC Number: 249-420-8
Nikkaji: J286.511D

물성

구조 계산 물성

XLogP: 3.7
극성 표면적: 91.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 7
회전 가능 결합 수: 0
무거운 원자 수: 18
형식 전하: 0
복잡도: 356

실험 및 물리화학적 성질

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

물리화학적 성질

녹는점: 76 · 76-78°C
끓는 점: 291 · 291-294°C
밀도: 1.788 · 1.788±0.06 g/cm3(Predicted)
증기압: 0.113 Pa · 0.113Pa at 25℃
인화점: 110 °C · >110°C
저장 조건: -20 °C · -20°C Freezer
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
색상: 연노랑
BRN: 2062037 · 2062037
InChI: InChI=1S/C7HCl2F3N2O4/c8-4-2(7(10,11)12)1-3(13(15)16)5(9)6(4)14(17)18/h1H
InChIKey: DPQYRXNRGNLPFC-UHFFFAOYSA-N
SMILES: C1([N+]([O-])=O)=CC(C(F)(F)F)=C(Cl)C([N+]([O-])=O)=C1Cl
LogP: 3.88 · 3.88
EPA: 2 · 2,4-Dichloro-3,5-dinitrobenzotrifluoride (29091-09-6)

화학적 성질

White to light yellow crystal powde

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (99.1%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 111 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: Benzene, 2,4-dichloro-1,3-dinitro-5-(trifluoromethyl)-

Status: Active Update: 24-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/12251

Hazard Classes and CategoriesSkin Irrit. 2 (99.1%)

안전 데이터

tsca: TSCA listed
ridadr: 2811
HS 번호: 29049090
risk_code: 20/21/22-36/37/38-22-50/53
hazard_code: Xi,T,Xn
safety_code: 26-36/37/39-57-36/37
포장분류: III
위험 등급: 6.1
기존화학 물질: 2002-3-2074
위험 참고 사항: Irritant/Harmful

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzene, 2,4-dichloro-1,3-dinitro-5-(trifluoromethyl)-: ACTIVE

응용 분야

용도2,4-Dichloro-3,5-dinitrobenzotrifluoride is a reagent used in the synthesis of kinesin spindle protein inhibitors. Potential use as an alternative to neurotoxic MT inhibitors.