4-Nitro-3-(trifluoromethyl)aniline (HCID 94955)

개요

major metabolite of flutamide

이름 및 식별자

우선 이름: 4-Nitro-3-(trifluoromethyl)aniline
IUPAC: 4-nitro-3-(trifluoromethyl)aniline
영어명: 4-Nitro-3-trifluoromethyl aniline
분자식: C7H5F3N2O2
분자량: 206.12

이름 및 동의어

4-Nitro-3-(trifluoromethyl)aniline393-11-34-Nitro-3-trifluoromethylaniline3-Trifluoromethyl-4-nitroanilideDTXSID7057731NSC-1032315YY91105IDTXCID8031520RefChem:5258703-TFM-4-NA206-884-65-Amino-2-nitrobenzotrifluoride

이름 더 보기

FlutaMide Related CoMpound AFLU-14-Nitro-α,α,αTIMTEC-BB SBB006652Flutamide Impurity ANilutamide Impurity 3Nilutamide impurity B CRSLinagliptin Impurity CD10103

4-Nitro-3-trifluoromethyl aniline3-trifluoromethyl-4-nitroanilineBenzenamine, 4-nitro-3-(trifluoromethyl)-3-amino-6-nitrobenzotrifluoride4-NITRO-3-(TRIFLUOROMETHYL)BENZENAMINEMFCD000147174-Nitro-3-(trifluoromethyl)aniline (FLU-1)4-nitro-3-trifluoromethylanilin

데이터베이스 식별자

CAS: 393-11-3
PubChem CID: 94955
DTXSID: DTXSID7057731
ChEMBL: CHEMBL3186805
UNII: 15YY91105I
EC Number: 206-884-6
Nikkaji: J213.625B

물성

구조 계산 물성

XLogP: 2.5
극성 표면적: 71.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 0
무거운 원자 수: 14
형식 전하: 0
복잡도: 226

실험 및 물리화학적 성질

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

물리화학적 성질

녹는점: 125 · 125-129 °C (lit.)
끓는 점: 326.4 · 326.4±42.0 °C(Predicted)
밀도: 1.4711 · 1.4711 (estimate)
저장 조건: 2 · 2-8°C
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: Solid
산도 계수 (pKa): -0.22 · -0.22±0.10(Predicted)
색상: 노란색에서 주황색-노란색
BRN: 2650702 · 2650702
InChI: InChI=1S/C7H5F3N2O2/c8-7(9,10)5-3-4(11)1-2-6(5)12(13)14/h1-3H,11H2
InChIKey: UTKUVRNVYFTEHF-UHFFFAOYSA-N
SMILES: C1(N)=CC=C([N+]([O-])=O)C(C(F)(F)F)=C1
NIST: 5 · 5-Amino-2-nitrobenzotrifluoride(393-11-3)

화학적 성질

Orange to Brown to Dark red powder to crystal.

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 1.2% (1 of 81) of reports.

Danger

H301 (38.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 81 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Status: Active Update: 25-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21854

Benzenamine, 4-nitro-3-(trifluoromethyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesAcute Tox. 3 (38.3%)

안전 데이터

wgk: 2
HS 번호: 29214200
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-36-36/37
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Metabolism/Metabolites4-nitro-3-(trifluoromethyl)aniline has known human metabolites that include 2-amino-5-nitro-4-(trifluoromethyl)phenol and N-[4-nitro-3-(trifluoromethyl)phenyl]-acetamide.

응용 분야

개요4-Nitro-3-trifluoromethyl aniline is an organic intermediate, which can be used to prepare 4-bromo-2-nitrotrifluorotoluene, an intermediate of medicine and optical waveguide materials, and flutamide, a non steroidal anti androgen drug.

용도A metabolite of Flutamide (FLU-1 or M2).