4-イソプロピルアニリン
4-Isopropylaniline
基本情報
- CAS
99-88-7- 標準SMILES
CC(C)c1ccc(N)cc1- InChIKey
LRTFPLFDLJYEKT-UHFFFAOYSA-N- 分子式
- C9H13N
- 平均分子量
- 135.21 g/mol
- 単同位体質量
- 135.10479942
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 Ų
- 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
Pesticide -> transformation product
Pesticides -> Herbicides -> Urea herbicides -> Phenylurea herbicides -> Transformation products
LogP2.31
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
- 224 °C · 224 °C
- 比重(密度)
- 0.95 · 0.95
- 蒸気圧
- 10 Pa · 10Pa at 20℃
- 屈折率
- 1.54 · 1.54
- 闪点
- 116 °C · 116 °C
- 貯蔵温度
- Keep in dark place,Inert atmosphere,Room temperature
- 溶解性
- 2 O: · H2O: 不溶
- 酸解離定数(Pka)
- 5.01 · 5.01±0.10(Predicted)
- 外見
- clear liquid
- 色
- Colorless to Brown
- 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
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
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
REACH registered substance: 4-isopropylaniline (EC: 202-797-2)
Benzenamine, 4-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
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
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
- 危険度評価（NFPA 704基準/消防庁データ）
- 人的[青]=1
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
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
下流製品
補足説明
定義ChEBI: A substituted aniline carrying an isopropyl group at position 4. It is a metabolite of isoproturon.
関連反応
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