4-Isopropylaniline (HCID 7464)

概要

Para-isopropylaniline is a substituted aniline carrying an isopropyl group at position 4. It is a metabolite of isoproturon. It has a role as a bacterial xenobiotic metabolite and a marine xenobiotic metabolite.

名称と識別子

優先名称: 4-Isopropylaniline
IUPAC: 4-propan-2-ylaniline
現地名: 4-イソプロピルアニリン
英語名: 4-Isopropylaniline
分子式: C9H13N
分子量: 135.21

名称と別名

4-ISOPROPYLANILINE99-88-7Cumidine4-Aminocumenep-Isopropylanilinep-Cumidine4-Amino-1-isopropylbenzenePARA-ISOPROPYLANILINE4-propan-2-ylaniline4-(1-methylethyl)anilinebeta-(4-Aminophenyl)propane0D54T7V7XL

名称をさらに表示

4-イソプロピルアニリン4-クミジンp-クミジン4-(1-メチルエチル)ベンゼンアミンp-イソプロピルアニリンp-アミノクメン4-アミノクメンクミジン4‐イソプロピルアニリン4-イソプロピルアニリン4-アミノクメン4-イソプロピルアニリン, 99%4-(1-メチルエチル)アニリン4-(プロパン-2-イル)アニリン4-Isopropyl-phenylaminecumidinCUMIDENE4-Cumidine4-AMINOCUMOLP-AMINOCUMENE

NSC-7198CHEBI:43405DTXSID20243932RefChem:579535DTXCID50166423202-797-2682-629-64-(Propan-2-Yl)Aniline

データベース識別子

CAS: 99-88-7
PubChem CID: 7464
DTXSID: DTXSID20243932
ChEBI: CHEBI:43405
UNII: 0D54T7V7XL
EC Number: 202-797-2、682-629-6
Nikkaji: J11.624F

物性

構造計算による物性

XLogP: 2.2
極性表面積: 26 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 90.9

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Amines, Aromatic

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Pesticides · 2 件

Pesticide -> transformation product

Pesticides -> Herbicides -> Urea herbicides -> Phenylurea herbicides -> Transformation products

Physical DescriptionLiquid; [Merck Index] Clear dark red liquid; [Sigma-Aldrich MSDS]

物理化学的性質

融点: -63 °C · -63 °C
沸点: 226 · 226-227 °C/745 mmHg (lit.)
比重(密度): 0.989 g/mL · 0.989 g/mL at 25 °C (lit.)
蒸気圧: 10 Pa · 10Pa at 20℃
屈折率: 20 · n20/D 1.543(lit.)
闪点: 198 °F · 198 °F
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: 2 O: · H2O: 不溶
外見: 液体
酸解離定数(Pka): 5.01 · 5.01±0.10(Predicted)
色: 澄んだ淡褐色～赤褐色
PH: 7 · 7 (2.2g/l, H2O, 20℃)
水溶解度: 不溶性
Merck: 14 · 14,2620
BRN: 1930544 · 1930544
InChI: 1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
InChIKey: LRTFPLFDLJYEKT-UHFFFAOYSA-N
SMILES: CC(C)c1ccc(N)cc1
LogP: 2.49 · 2.49
CAS データベース: 99 · 99-88-7(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-Isopropylaniline(99-88-7)

化学的性質

化学的特性clear pale brown to red-brown liquid

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H302 (16.7%): 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 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

危険有害性情報

Regulatory Information · 2 件

Status: Active Update: 28-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/10013

Benzenamine, 4-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 件

Hematological changes (including increased methemoglobin), increased spleen and liver weights, and histopathological changes of the bone marrow, spleen, and liver observed in oral repeated dose/reproductive/developmental study of rats with NOEL for parental animals of 6 mg/kg/day; This study also demonstrated decreased pup body weights and viability on day 4 of lactation but no evidence of reproductive toxicity; [JECDB] May induce methemoglobinemia; [IUCLID] Causes burns; Toxic by ingestion, inhalation, and skin absorption; [ECHA REACH Registrations] A skin and strong eye irritant; May induce methemoglobinemia; [Sigma-Aldrich MSDS]

Hazard Classes and Categories · 3 件

Acute Tox. 4 (16.7%)

Skin Irrit. 2 (100%)

Flammable liquids - Category 4

毒性情報

Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect

安全データ

wgk: 2
ridadr: UN 1993 / PGIII
hs_code: 29214980
risk_code: 36/37/38-20/21/22
化審法: (3)-206
消防法: 危-4-3-III
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36-36/37
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

用途と製造

UsesUsed in the determination of tungsten; [Merck Index] Used in chemical synthesis; [IUCLID] Used to make fine and large scale chemicals; [ECHA REACH Registrations]

Use ClassificationPesticides -> Herbicides -> Urea herbicides -> Phenylurea herbicides -> Transformation products

応用分野 · 3 件

用途化学工業用合成原料、中間体

使用4-Isopropylaniline was used in the hydroamination of phenylacetylene.

一般的な説明4-isopropylaniline is a metabolite of phenylurea herbicide isoproturon.

上流・下流製品情報

上流原料

4-ニトロクメン 4-クロロ-1-イソプロピルベンゼン 1-(4-ISOPROPYLPHENYL)HYDRAZINE 3-イソプロピルアニリンアニリン 2-イソプロピルアニリン 4-ヨードアニリンプロパンイソプロピルマグネシウムブロミド (15%テトラヒドロフラン溶液, 約1mol/L)クメン

下流製品

N'-(4-イソプロピルフェニル)-N,N-ジメチル尿素フェノール 1-イソシアナト-4-(1-メチルエチル)ベンゼン 1,3-ジブロモ-5-イソプロピルベンゼン 1,1-ジメチル尿素ジメチルカルバミン酸 4-(4-イソプロピルアニリノ)テトラヒドロ-1(2H)-ピリジンカルボン酸TERT-ブチル

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補足説明

定義ChEBI: A substituted aniline carrying an isopropyl group at position 4. It is a metabolite of isoproturon.

4-イソプロピルアニリン

基本情報

概要