2-フルオロ-6-ニトロトルエン

2-Fluoro-6-nitrotoluene

HCID 69854CAS 769-10-8

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1c(F)cccc1[N+](=O)[O-]
InChIKey: GXPIVRKDWZKIKZ-UHFFFAOYSA-N
分子式: C7H6FNO2
平均分子量: 155.13 g/mol
単同位体質量: 155.03825665

名称と識別子

優先名称: 2-Fluoro-6-nitrotoluene
IUPAC: 1-fluoro-2-methyl-3-nitrobenzene
現地名: 2-フルオロ-6-ニトロトルエン
英語名: 2-Fluoro-6-nitrotoluene
分子式: C7H6FNO2
分子量: 155.13

名称と別名

2-Fluoro-6-nitrotoluene769-10-81-Fluoro-2-methyl-3-nitrobenzeneBenzene, 1-fluoro-2-methyl-3-nitro-EINECS 212-203-3NSC-10333DTXSID50227689CS8J828P35NSC 103332-METHYL-3-FLUORONITROBENZENE6-NITRO-2-FLUOROTOLUENETOLUENE, 2-FLUORO-6-NITRO-

名称をさらに表示

1-フルオロ-2-メチル-3-ニトロベンゼン1-ニトロ-2-メチル-3-フルオロベンゼン2-フルオロ-6-ニトロトルエン1‐フルオロ‐2‐メチル‐3‐ニトロベンゼン2-NITRO-6-FLUO2-Fluoro-6-nitrotolu2-Fluoro-6-nitrotluene2-fluoro-6-NitrotoluolIrbinitinib Impurity 8Irbinitinib Impurity 92-Fluoro-6-nitrotoluene98%

RefChem:87124DTXCID50150180212-203-3GXPIVRKDWZKIKZ-UHFFFAOYSA-N1-fluor-2-methyl-3-nitrobenzene2-nitro-6-fluorotolueneMFCD000071976-fluoro-2-nitrotoluene

データベース識別子

CAS: 769-10-8
PubChem CID: 69854
DTXSID: DTXSID50227689
UNII: CS8J828P35
EC Number: 212-203-3
Nikkaji: J193.147D

物性

構造計算による物性

XLogP: 2.6
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: 11
形式電荷: 0
複雑度: 157

物理化学的性質

融点: 6.5 · 6.5-7 °C (lit.)
沸点: 97 °C/11 · 97 °C/11 mmHg (lit.)
比重(密度): 1.27 g/mL · 1.27 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.523(lit.)
闪点: 192 °F · 192 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: clear liquid
色: Light yellow to Amber to Dark green
比重: 1.27 · 1.270
BRN: 2361978 · 2361978
InChI: InChI=1S/C7H6FNO2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,1H3
InChIKey: GXPIVRKDWZKIKZ-UHFFFAOYSA-N
SMILES: C1(F)=CC=CC([N+]([O-])=O)=C1C
CAS データベース: 769 · 769-10-8(CAS DataBase Reference)

化学的性質

化学的特性colorless to light yellow liqui

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (97.9%): 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)

Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (97.9%)

安全データ

wgk: 3
ridadr: 2811
hs_code: 29049090
risk_code: 20/21/22-36/37/38
消防法: 危-4-3-III
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36-28A-24/25
hazard_class: 6.1
packing_group: III
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用2-Fluoro-6-nitrotoluene has been used in the preparation of 4-fluoroindole via Leimgruber-Batcho procedure.

一般的な説明2-Fluoro-6-nitrotoluene undergoes reduction in the presence of stannous chloride, followed by benzoylation to yield N-(3-fluoro-o-tolyl)benzamide. 2-Fluoro-6-nitrotoluene undergoes reaction with concentrated nitric acid at 100°C to yield 2-fluoro-6-nitrobenzoic acid.