2-브로모-4-플루오로-6-니트로톨루엔

1-Bromo-5-fluoro-2-methyl-3-nitrobenzene

HCID 2773385CAS 502496-33-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1c(Br)cc(F)cc1[N+](=O)[O-]
InChIKey: ZVDFTBJXUXQPAU-UHFFFAOYSA-N
분자식: C7H5BrFNO2
평균 분자량: 234.02 g/mol
단동위원소 질량: 232.94877

이름 및 식별자

우선 이름: 1-Bromo-5-fluoro-2-methyl-3-nitrobenzene
IUPAC: 1-bromo-5-fluoro-2-methyl-3-nitrobenzene
현지명: 2-브로모-4-플루오로-6-니트로톨루엔
영어명: 2-BROMO-4-FLUORO-6-NITROTOLUENE
분자식: C7H5BrFNO2
분자량: 234.02

이름 및 동의어

502496-33-51-bromo-5-fluoro-2-methyl-3-nitrobenzeneRefChem:430693691-792-22-Bromo-4-fluoro-6-nitrotoluene1-Bromo-5-fluoro-2-methyl-3-nitro-benzeneMFCD03094189Benzene, 1-bromo-5-fluoro-2-methyl-3-nitro-SCHEMBL993946DTXSID103784243-Bromo-5-fluoro-2-methylnitrobenzeneZVDF

이름 더 보기

2-브로모-4-플루오로-6-니트로톨루엔2-Bromo-4-fluoro-6-nBromo-4-fluoro-6-nitBromo-4-fluoro-6-nitrotoluene1-bromo-5-fluoro-2-methyl-3-nitrobenzene,2-Bromo-4-fluoro-6-nitrotoluene3-Bromo-5-fluoro-2-methylnitrobenzene, 1-Bromo-5-fluoro-2-methyl-3-nitrobenzene

SCHEMBL30155391ZVDFTBJXUXQPAU-UHFFFAOYSA-NSBB098157AKOS005259812CS-W005372AC-28481AS-19108BL007935

데이터베이스 식별자

CAS: 502496-33-5
PubChem CID: 2773385
DTXSID: DTXSID10378424
EC Number: 691-792-2

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 45.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 185

물리화학적 성질

끓는 점: 259.4 · 259.4±35.0 °C(Predicted)
밀도: 1.696 · 1.696±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: fused chunks crystalline powder
색상: Faint lime fused chunks
InChI: InChI=1S/C7H5BrFNO2/c1-4-6(8)2-5(9)3-7(4)10(11)12/h2-3H,1H3
InChIKey: ZVDFTBJXUXQPAU-UHFFFAOYSA-N
SMILES: C1(Br)=CC(F)=CC([N+]([O-])=O)=C1C

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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 Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

안전 데이터

HS 번호: 2904990090
hazard_code: Xi
위험 참고 사항: Irritant

화학 및 산업

응용 분야

용도2-Bromo-4-fluoro-6-nitrotoluene is a pharmaceutical intermediate for the preparation of Remibrutinib. Remibrutinib is used for the treatment of chronic urticaria or urticaria and is currently in clinical development.