5-Methoxy-2-nitroaniline

HCID 85300

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 16133-49-6
표준 SMILES: COc1ccc([N+](=O)[O-])c(N)c1
InChIKey: QEHVRGACCVLLNN-UHFFFAOYSA-N
분자식: C7H8N2O3
평균 분자량: 168.15 g/mol
단동위원소 질량: 168.05349212

이름 및 식별자

우선 이름: 5-Methoxy-2-nitroaniline
IUPAC: 5-methoxy-2-nitroaniline
영어명: 5-Methoxy-2-nitroaniline
분자식: C7H8N2O3
분자량: 168.15

이름 및 동의어

5-methoxy-2-nitroaniline16133-49-6BENZENAMINE, 5-METHOXY-2-NITRO-5-methoxy-2-nitrobenzenamine5Methoxy-2-nitroaniline2-Nitro-5-methoxyaniline5YZ47N4AR5EINECS 240-293-4DTXSID90167116RefChem:536662DTXCID9089607240-293-4

이름 더 보기

BUTTPARK 148\07-496-Nitro-m-anisidine3-Methoxy-6-nitroanilineEsomeprazole Impurity 140Amylmetacresol Impurity 115-Methoxy-2-nitroaniline>5-Methoxy-2-nitrobenzenamine

5-Methoxy-2-nitrophenylamineMFCD001795735-methoxy-2-nitro-aniline5-methoxy-2-nitro-phenylamine3-Amino-4-nitroanisoleEsomeprazole Impurity 44(5-Methoxy-2-nitrophenyl)amine; 2-Nitro-5-methoxyaniline; 3-Methoxy-6-nitroaniline; 5-Methoxy-2-nitroaniline; 5-Methoxy-2-nitrobenzenamineBENZENAMINE,5-METHOXY-2-NITRO-

데이터베이스 식별자

CAS: 16133-49-6
PubChem CID: 85300
DTXSID: DTXSID90167116
UNII: 5YZ47N4AR5
EC Number: 240-293-4
Nikkaji: J154.690B

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 81.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 169

물리화학적 성질

녹는점: 131 °C · 131°C
끓는 점: 337.07 °C · 337.07°C (rough estimate)
밀도: 1.2089 · 1.2089 (estimate)
굴절률: 1.601 · 1.6010 (estimate)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: Chloroform (Slightly, Heated), DMSO (Slightly), Methanol (Slightly)
물리적 상태: 고체
산도 계수 (pKa): -0.61 · -0.61±0.25(Predicted)
색상: 노란색
InChI: InChI=1S/C7H8N2O3/c1-12-5-2-3-7(9(10)11)6(8)4-5/h2-4H,8H2,1H3
InChIKey: QEHVRGACCVLLNN-UHFFFAOYSA-N
SMILES: C1(N)=CC(OC)=CC=C1[N+]([O-])=O

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H317 (97.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Sens. 1 (97.5%)

안전 데이터

wgk: 3
HS 번호: 2922290090
risk_code: 20/21/22-36/37/38-43
hazard_code: T,Xi
safety_code: 26-36/37/39-36/37
Hazard Classifications: Skin Sens. 1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도5-Methoxy-2-nitrobenzenamine is used in the synthesis of methoxybenzimidazole compounds as inhibitors of PI3K, used in the therapeutic treatment of cancer. Also used in the synthesis of NR2B-selective NMDA receptor antagonists in the treatment of a range of nervous system disorders