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

HCID 2773385

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 502496-33-5
標準SMILES: Cc1c(Br)cc(F)cc1[N+](=O)[O-]
InChIKey: ZVDFTBJXUXQPAU-UHFFFAOYSA-N
分子式: C7H5BrFNO2
平均分子量: 234.02 g/mol
単同位体質量: 232.94877

名称と識別子

優先名称: 1-Bromo-5-fluoro-2-methyl-3-nitrobenzene
IUPAC: 1-bromo-5-fluoro-2-methyl-3-nitrobenzene
英語名: 2-BROMO-4-FLUORO-6-NITROTOLUENE
分子式: C7H5BrFNO2
分子量: 234.02

名称と別名

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

名称をさらに表示

2-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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.9
極性表面積: 45.8 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 12
形式電荷: 0
複雑度: 185

物理化学的性質

沸点: 259.4 · 259.4±35.0 °C(Predicted)
比重(密度): 1.696 · 1.696±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: fused chunks crystalline powder
色: 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

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

安全データ

hs_code: 2904990090
hazard_code: Xi
hazard_note: Irritant

化学と産業

応用分野

使用2-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.