4-ニトロアニソール

4-Nitroanisole

HCID 7485CAS 100-17-4

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1ccc([N+](=O)[O-])cc1
InChIKey: BNUHAJGCKIQFGE-UHFFFAOYSA-N
分子式: C7H7NO3
平均分子量: 153.14 g/mol
単同位体質量: 153.04259308

概要

Para-Nitroanisole can cause cancer according to California Labor Code.

名称と識別子

優先名称: 4-Nitroanisole
IUPAC: 1-methoxy-4-nitrobenzene
現地名: 4-ニトロアニソール
英語名: 4-Nitroanisole
分子式: C7H7NO3
分子量: 153.14

名称と別名

4-Nitroanisole1-Methoxy-4-nitrobenzene100-17-4P-NITROANISOLE4-MethoxynitrobenzeneBenzene, 1-methoxy-4-nitro-p-MethoxynitrobenzeneAnisole, p-nitro-4-Nitrophenyl methyl ether4-Methoxy-1-nitrobenzene4-Nitro-1-methoxybenzeneMethyl 4-nitrophenyl ether

名称をさらに表示

4-ニトロアニソール4-メトキシ-1-ニトロベンゼン4-ニトロ-1-メトキシベンゼンp-ニトロアニソール1-メトキシ-4-ニトロベンゼンメチル(4-ニトロフェニル)エーテル1-ニトロ-4-メトキシベンゼンp-ニトロフェニルメチルエーテルメチル4-ニトロフェニルエーテルp-ニトロアニソルpニトロアニソールｐニトロアニソル4-ニトロフェニルメチルエーテルパラ‐メトキシニトロベンゼン4‐ニトロアニソール4-ニトロアニソール STANDARD4-ニトロアニソール Standard, 100 µg/mL in MeOH4-ニトロフェノールメチルエーテルNitroanisole4-Nitroanisolp-NitroanisolPARA-NITROANISOLE4-Nitroanisole,98%p-nitro-anisol

p-NitromethoxybenzeneMethyl p-nitrophenyl etherG989Z7WOLHDTXSID9059208NSC-55074-NITROMETHOXYBENZENECHEBI:1911P-NITROBENZENE METHYL ETHER

データベース識別子

CAS: 100-17-4
PubChem CID: 7485
DTXSID: DTXSID9059208
ChEMBL: CHEMBL57537
ChEBI: CHEBI:1911
UNII: G989Z7WOLH
EC Number: 202-825-3
Nikkaji: J4.003G

物性

構造計算による物性

XLogP: 2
極性表面積: 55.1 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: 1
重原子数: 11
形式電荷: 0
複雑度: 135

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.05

Vapor Pressure0.01 [mmHg]

Physical DescriptionSolid; [Merck Index] Beige crystalline solid; [Sigma-Aldrich MSDS]

物理化学的性質

融点: 51 · 51-53 °C
沸点: 260 °C · 260 °C
比重(密度): 1.233 g/mL · 1.233 g/mL at 25 °C(lit.)
屈折率: 1.503 · 1.5030 (estimate)
闪点: 130 °C · 130 °C
外見: クリスタル
比重: 1.233 · 1.233
色: 緑から茶色
水溶解度: 0.468 g/L · 0.468g/L (20℃)
Merck: 14 · 14,6584
BRN: 1865361 · 1865361
Henry's Law Constant: 5 · 5.0×100 mol/(m3Pa) at 25℃, Ebert et al. (2023)
Dielectric constant: 24 · 24.0(20℃)
安定性: 安定。強酸化剤、強塩基とは相容れない。
InChI: 1S/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
InChIKey: BNUHAJGCKIQFGE-UHFFFAOYSA-N
SMILES: COc1ccc(cc1)[N+]([O-])=O
CAS データベース: 100 · 100-17-4(CAS DataBase Reference)
NISTの化学物質情報: 1 · Benzene, 1-methoxy-4-nitro-(100-17-4)
EPAの化学物質情報: p-Nitroanisole (100-17-4)

化学的性質

化学的特性beige crystalline solid. soluble in alcohol, ether and boiling petroleum ether, slightly soluble in cold petroleum ether, insoluble in water.

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 25% (3 of 12) of reports.

Warning

H341 (66.7%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]

P203, P273, P280, P318, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 12 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

危険有害性情報

Regulatory Information · 2 件

Chemical: Benzene, 1-methoxy-4-nitro-

Hazard Traits - Carcinogenicity

Other Safety InformationEvaluation - Benzene, 1-methoxy-4-nitro-

Hazards Summary · 1 件

Causes fatty liver degeneration in oral lethal-dose studies of mice; [RTECS] A strong oxidizing agent; May cause skin, eye, and mucous membrane irritation; [CAMEO] May cause irritation; May induce methemoglobinemia; [Sigma-Aldrich MSDS] See o-Nitroanisole.

DOT Hazard Classification · 4 件

Nitroanisole, liquid

UN2730

Div 6.1 Poisonous materials (49 eCFR § 173.132)

PG III: the degree of danger presented by the material is minor

Hazard Classes and Categories · 4 件

Muta. 2 (66.7%)

Self-reactive substances and mixtures - Type G

Carcinogenicity - Category 1B

毒性情報

Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.

Carcinogen Classification · 5 件

para-Nitroanisole

Group 2B: Possibly carcinogenic to humans

Volume 123: (2020) Some Nitrobenzenes and Other Industrial Chemicals

2020 online

2018

安全データ

wgk: 1
tsca: TSCA listed
rtecs: BZ8800000
ridadr: UN 3458 6.1/PG III (NITROANISOLES, SOLID)
hs_code: 29093090
risk_code: 52/53-68
化審法: (3)-787
安衛法: 変異原性物質
hazard_code: Xn
safety_code: 61-36/37
hazard_class: 6.1
packing_group: III
Hazard Classifications: Aquatic Chronic 3Carc. 2
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

薬理情報

Metabolism/Metabolites4-nitroanisole has known human metabolites that include 4-Nitrophenol.

用途と製造

UsesUsed as a dye intermediate and for organic synthesis; [ChemIDplus]

General Manufacturing InformationBenzene, 1-methoxy-4-nitro-: ACTIVE

応用分野 · 3 件

用途有機合成の中間体、染料、医薬品の中間体

使用4-Nitroanisole is an intermediate in the manufacture of azo dyes. A toxic organic pollutant and a risk factor for urinary bladder cancer in humans.

一般的な説明A light red or amber-colored liquid or crystals. Insoluble in water and denser than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation or skin absorption. Used to make other chemicals.

調製方法

製造方法Produced from p-nitrochlorobenzene by methoxylation.

純化方法Crystallise it from pet ether or hexane and dry it in vacuo. [Beilstein 6 IV 1282.]

上流・下流製品情報

上流原料

下流製品

p-アニシジン 6-キノリノール 6-メトキシキノリン 3-ヨード-4-メトキシアニリン

サプライヤー13 社

江苏艾康生物医药研发有限公司025-5885952 15955137747 · [email protected]

广东大小化工有限公司1866-171603 18666171603 · [email protected]

四川库利南科技有限公司400-1166-196 18981987031 · [email protected]

北京京土恒盛化工科技有限公司00-13911456598 13911456598 · [email protected]

成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]

補足説明

定義ChEBI: 4-nitroanisole is a member of the class of 4-nitroanisoles that is anisole in which one the hydrogen meta to the methoxy group is replaced by a nitro group.