3-클로로-4-(3-플루오로벤질옥시)니트로벤젠

2-Chloro-1-(3-fluoro-benzyloxy)-4-nitro-benzene

HCID 7059269

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 443882-99-3
표준 SMILES: O=[N+]([O-])c1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIKey: SFTHVDYRPHJAND-UHFFFAOYSA-N
분자식: C13H9ClFNO3
평균 분자량: 281.66 g/mol
단동위원소 질량: 281.02549905

이름 및 식별자

우선 이름: 2-Chloro-1-(3-fluoro-benzyloxy)-4-nitro-benzene
IUPAC: 2-chloro-1-[(3-fluorophenyl)methoxy]-4-nitrobenzene
현지명: 3-클로로-4-(3-플루오로벤질옥시)니트로벤젠
영어명: 3-Chloro-4-(3-fluorobenzyloxy)nitrobenzene
분자식: C13H9ClFNO3
분자량: 281.67

이름 및 동의어

2-chloro-1-[(3-fluorophenyl)methoxy]-4-nitrobenzene2-Chloro-1-(3-fluoro-benzyloxy)-4-nitro-benzene2-Chloro-1-((3-fluorophenyl)methoxy)-4-nitrobenzeneRefChem:468368610-179-2443882-99-32-Chloro-1-((3-fluorobenzyl)oxy)-4-nitrobenzene2-CHLORO-1-(3-FLUOROBENZYLOXY)-4-NITROBENZENE3-Chloro-4-(3-fluorobenzyloxy)nitrobenzeneMFCD06809827Lapatinib Impurity 132-chloro-1-[(3-fluorobenzyl)oxy]-4-nitrobenzene

이름 더 보기

3-클로로-4-(3-플루오로벤질옥시)니트로벤젠oro-1-(3-fLoxy)-4-nitrobenzene2-Chloro-1-((3-fluorobenzyl)Lapatinib genotoxic impurity 22-Chloro-1-(3-fluoro-benzyloxy)-4-nitro-4-(3-Fluorobenzyloxy)-3-chloronitrobenzene2-Chloro-4-nitrophenyl 3-fluorobenzyl ether1-(3-fluorobenzyloxy)-2-chloro-4-nitrobenzene3-Chloro-1-(3-fluorobenzyloxy)-4-nitrobenzene

Benzene, 2-chloro-1-[(3-fluorophenyl)methoxy]-4-nitro-DTXSID304276052-chloro-1-[(3-fluorophenyl)methoxy]-4-nitro-benzeneC28752-Chloro-1-(3-fluorobenzyloxy)-4-nitrobenzenFT-0651811MAF7MHF92BA826562

데이터베이스 식별자

CAS: 443882-99-3
PubChem CID: 7059269
DTXSID: DTXSID30427605
UNII: MAF7MHF92B
EC Number: 610-179-2

물성

구조 계산 물성

XLogP: 3.9
극성 표면적: 55.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 19
형식 전하: 0
복잡도: 313

물리화학적 성질

녹는점: 99 to · 99.0 to 103.0 °C
끓는 점: 400.5 · 400.5±35.0 °C(Predicted)
밀도: 1.393 · 1.393±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
색상: 흰색에서 밝은 노란색
InChIKey: SFTHVDYRPHJAND-UHFFFAOYSA-N

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Sens. 1 (100%)

안전 데이터

HS 번호: 2909.30.6000

화학 및 산업

응용 분야 · 1건

용도2-Chloro-1-(3-fluorobenzyloxy)-4-nitrobenzene is a reagent used in the synthesis of novel indole-2-carboxamide derivative as anti-inflammatory agents used in the treatment of sepsis. Also an intermediate of Niraparib (N481400), a novel oral poly(ADP-ribose)polymerase (PARP) inhibitor efficacious in BRCA-1 and -2 mutant tumors.