2,6-Dinitro-4-(trifluoromethyl)aniline

HCID 9936CAS 445-66-9

기본 정보

표준 SMILES: Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: VACNDKUQVLNNLD-UHFFFAOYSA-N
분자식: C7H4F3N3O4
평균 분자량: 251.12 g/mol
단동위원소 질량: 251.01539027

이름 및 식별자

우선 이름: 2,6-Dinitro-4-(trifluoromethyl)aniline
IUPAC: 2,6-dinitro-4-(trifluoromethyl)aniline
영어명: 4-Amino-3,5-dinitrobenzotrifluoride
분자식: C7H4F3N3O4
분자량: 251.12

이름 및 동의어

2,6-Dinitro-4-(trifluoromethyl)aniline4-Amino-3,5-dinitrobenzotrifluorideUNII-P9BDZ5UC732,6-Dinitro-4-(trifluoromethyl)benzenamineP9BDZ5UC732,6-dinitro-4-trifluoromethylanilineBenzenamine, 2,6-dinitro-4-(trifluoromethyl)-DTXSID70196202.alpha.,.alpha.,.alpha.-Trifluoro-2,6-dinitro-p-toluidinea,a,a-Trifluoro-2,6-dinitro-p-toluidinep-Toluidine, .alpha.,.alpha.,.alpha.-trifluoro-2,6-dinitro-p-Toluidine, a,a,a-trifluoro-2,6-dinitro-

이름 더 보기

4-AMINO-3,5-DINOTROBENZOTRIFLUORIDEPenicillamine Impurity 4 Hydrochloride2,6-DINITRO-4-TRIFLUOROMETHYLBENZENAMINE2,6-DINITRO-4-TRIFLUOROMETHYLBENZENEAMINEnaphtho[2,3-g][1,3]benzodioxole-6,11-dione2,6-dinitro-4-(trifluoromethyl)phenylamine

RefChem:83346DTXCID40118693alpha,alpha,alpha-Trifluoro-2,6-dinitro-p-toluidinep-Toluidine, alpha,alpha,alpha-trifluoro-2,6-dinitro-626-240-1VACNDKUQVLNNLD-UHFFFAOYSA-N445-66-9MFCD00024260

데이터베이스 식별자

CAS: 445-66-9
PubChem CID: 9936
DTXSID: DTXSID70196202
UNII: P9BDZ5UC73
EC Number: 626-240-1
Nikkaji: J672.384E

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 118 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 8
회전 가능 결합 수: 0
무거운 원자 수: 17
형식 전하: 0
복잡도: 300

실험 및 물리화학적 성질

LogP2.29

물리화학적 성질

녹는점: 144 · 144-149 °C (lit.)
InChI: 1S/C7H4F3N3O4/c8-7(9,10)3-1-4(12(14)15)6(11)5(2-3)13(16)17/h1-2H,11H2
InChIKey: VACNDKUQVLNNLD-UHFFFAOYSA-N
SMILES: Nc1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O

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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.