4-Bromo-3-nitrotoluene (HCID 79224)

名称と識別子

優先名称: 4-Bromo-3-nitrotoluene
IUPAC: 1-bromo-4-methyl-2-nitrobenzene
現地名: 4-ブロモ-3-ニトロトルエン
英語名: 4-Bromo-3-nitrotoluene
分子式: C7H6BrNO2
分子量: 216.03

名称と別名

4-Bromo-3-nitrotoluene5326-34-11-Bromo-4-methyl-2-nitrobenzene2-Bromo-5-methylnitrobenzeneBenzene, 1-bromo-4-methyl-2-nitro-MG8CU54QETNSC-289EINECS 226-203-6TOLUENE, 4-BROMO-3-NITRO-DTXSID00201378NSC 289RefChem:98134

名称をさらに表示

4-ブロモ-3-ニトロトルエン1-ブロモ-2-ニトロ-4-メチルベンゼン3-ニトロ-4-ブロモトルエン1-ニトロ-2-ブロモ-5-メチルベンゼン1-ブロモ-4-メチル-2-ニトロベンゼン4ブロモ3ニトロトルエンBROMONITROTOLUENE-43-nitro-4-broMotoluol4-Bromo-3-nitrotoluene >4-Bromo-3-nitrotoluene,99%4-BROMO-3-NITROTOLUENE 99%4-BroMo-3-nitrotoluene, 98+%4-Methyl-2-nitrobromobenzene3 - nitro - 4 - broMine toluene

DTXCID00123869226-203-6InChI=1/C7H6BrNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1HUPBUTKQMDPHQAQ-UHFFFAOYSA-NMFCD000241801-bromo-4-methyl-2-nitro-benzeneUNII-MG8CU54QETSCHEMBL810629

データベース識別子

CAS: 5326-34-1
PubChem CID: 79224
DTXSID: DTXSID00201378
UNII: MG8CU54QET
EC Number: 226-203-6
Nikkaji: J258.210D

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: 2
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: 31 · 31-33 °C (lit.)
沸点: 151.5 · 151.5-152.5 °C/14 mmHg (lit.)
比重(密度): 1.578 g/mL · 1.578 g/mL at 25 °C (lit.)
屈折率: 1.593 · 1.5930 (estimate)
闪点: 230 °F · >230 °F
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
外見: powder to lump to clear liquid
色: White or Colorles to Yellow to Orange
比重: 1.578 · 1.578
凝固点: 29 to · 29.0 to 33.0 ℃
BRN: 1945925 · 1945925
InChI: 1S/C7H6BrNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
InChIKey: UPBUTKQMDPHQAQ-UHFFFAOYSA-N
SMILES: Cc1ccc(Br)c(c1)[N+]([O-])=O
CAS データベース: 5326 · 5326-34-1(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-Bromo-3-nitrotoluene(5326-34-1)

化学的性質

化学的特性Low melting solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (15.2%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (10.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 46 reports by companies from 6 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 CategoriesAcute Tox. 4 (15.2%)；Acute Tox. 4 (10.9%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.8%)

安全データ

wgk: 3
hs_code: 29049090
risk_code: 36/37/38-22-20/21/22
hazard_code: Xi,Xn
safety_code: 26-36-36/37-36/37/39-22
hazard_class: IRRITANT
Hazard Classifications: Eye 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4-Bromo-3-nitrotoluene may be used as a starting material in the synthesis of 2-bromo-5-methylaniline and as a reagent in the synthesis of 2-nitro-4:4′-dimethyl-diphenyl by reacting with p-iodotoluene.

一般的な説明4-Bromo-3-nitrotoluene (2-bromo-5-methylnitrobenzene, 1-bromo-4-methyl-2-nitrobenzene) is a halonitrobenzene. It has been synthesized from 4-methyl-2-nitroaniline and confirmed by 1H NMR. The crystal structure of 1-bromo-4-methyl-2-nitrobenzene is found to be orthorhombic in the Pna21 space group. Its enthalpy of vaporization at boiling point has been determined.