1-Bromo-4-fluoro-2-methyl-5-nitrobenzene

HCID 10036983CAS 170098-98-3

基本情報

標準SMILES: Cc1cc(F)c([N+](=O)[O-])cc1Br
InChIKey: VMXDJIHJOUZBAW-UHFFFAOYSA-N
分子式: C7H5BrFNO2
平均分子量: 234.02 g/mol
単同位体質量: 232.94876872

名称と識別子

優先名称: 1-Bromo-4-fluoro-2-methyl-5-nitrobenzene
IUPAC: 1-bromo-4-fluoro-2-methyl-5-nitrobenzene
英語名: 1-Bromo-4-fluoro-2-methyl-5-nitrobenzene, 5-Bromo-2-fluoro-4-methylnitrobenzene
分子式: C7H5BrFNO2
分子量: 234.02

名称と別名

1-Bromo-4-fluoro-2-methyl-5-nitrobenzene170098-98-3RefChem:2286102-Bromo-5-fluoro-4-nitrotolueneMFCD111105501-bromo-4-fluoro-2-methyl-5-nitro-benzeneBenzene, 1-bromo-4-fluoro-2-methyl-5-nitro-SCHEMBL601789DTXSID101277251AKOS022186987SCHEMBL297395132-Bromo-5-fluoro-4-nitrotoluene, 97%

名称をさらに表示

2-Bromo-5-fluoro-4-nitrotoluene 97%2-Bromo-5-fluoro-4-nitrotoluene97%5-BroMo-2-fluoro-4-Methylnitrobenzene4-Fluoro-2-methyl-5-nitrobromobenzene1-Bromo-4-fluoro-2-methyl-5-nitrobenzene, 5-Bromo-2-fluoro-4-methylnitrobenzene

1Bromo-4-fluoro-2-methyl-5-nitrobenzeneAC-37388AS-19432FB176779SY0390072-BROMO-5-FLUORO-4-NITRO TOLUENEDB-363467CS-0036275

データベース識別子

CAS: 170098-98-3
PubChem CID: 10036983
DTXSID: DTXSID101277251
EC Number: 982-466-3

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: 290.7 · 290.7±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
溶解性: クロロホルム（微量）、DMSO（微量）
外見: 個体
色: 白からオフホワイトへ
InChI: InChI=1S/C7H5BrFNO2/c1-4-2-6(9)7(10(11)12)3-5(4)8/h2-3H,1H3
InChIKey: VMXDJIHJOUZBAW-UHFFFAOYSA-N
SMILES: C1(Br)=CC([N+]([O-])=O)=C(F)C=C1C

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, 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)

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