2,6-ジイソプロピルアニリン
Diisopropylaniline
基本情報
- CAS
24544-04-5- 標準SMILES
CC(C)c1cccc(C(C)C)c1N- InChIKey
WKBALTUBRZPIPZ-UHFFFAOYSA-N- 分子式
- C12H19N
- 平均分子量
- 177.29 g/mol
- 単同位体質量
- 177.15174961
名称と識別子
- 優先名称
- Diisopropylaniline
- IUPAC
- 2,6-di(propan-2-yl)aniline
- 現地名
- 2,6-ジイソプロピルアニリン
- 英語名
- 2,6-Diisopropylaniline
- 分子式
- C12H19N
- 分子量
- 177.29
名称と別名
2,6-DIISOPROPYLANILINE24544-04-5Benzenamine, 2,6-bis(1-methylethyl)-diisopropylaniline2,6-DiisopropylphenylamineAniline, 2,6-diisopropyl-2,6-Diisopropyl aniline2,6-DilsopropylanilineDTXSID5022279BRN 2208763EINECS 246-305-4190BG0089I
名称をさらに表示
2,6-ジイソプロピルアニリン(2,6-ジイソプロピルフェニル)アミン2,6-ジイソプロピルフェニルアミン2,6-ジイソプロピルベンゼンアミン2,6‐ジイソプロピルアニリン2,6-ジイソプロピルアニリン, TECH2,6-ジイソプロピルアニリン, tech. 90%DIPA2,6-DiisopropylbenzenamineAmitraz E.C.2,6-Di(propan-2-yl)aniline2,6-bis(1-methylethyl)-benzenamin2,6-Di-i-propylaniline2,6-diisopropyl-anilin
DTXCID302279EC 246-305-43-12-00-02764 (Beilstein Handbook Reference)2,6diisopropyl aniline2,6DiisopropylphenylamineAniline, 2,6diisopropylRefChem:587932Benzenamine, 2,6bis(1methylethyl)
データベース識別子
- CAS
24544-04-5- PubChem CID
- 32484
- DTXSID
DTXSID5022279- ChEMBL
CHEMBL3183764- UNII
- 190BG0089I
- EC Number
- 246-305-4
- Nikkaji
- J33.769B
物性
構造計算による物性
- XLogP
- 3.2
- 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
- 2
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 135
実験および物理化学的性質
Chemical ClassesNitrogen Compounds -> Amines, Aromatic
LogP3.18
Density0.94 @25 °C
Boiling Point257 °C @760 [mm Hg]
Melting Point-45 °C
Vapor Pressure0.00479 [mmHg]
Food Contact SubstancesFCS -> FDA Cumulative Estimated Daily Intake (CEDI)
Physical DescriptionLiquid; [Sigma-Aldrich MSDS]
Collision Cross Section146.6 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID5022279]
物理化学的性質
- 融点
- -45 °C · -45 °C (lit.)
- 沸点
- 257 °C · 257 °C (lit.)
- 比重(密度)
- 0.94 g/mL · 0.94 g/mL at 25 °C (lit.)
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
This chemical does not meet GHS hazard criteria for 3.4% (2 of 58) of reports.
Warning
H319 (13.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P273, P280, P305+P351+P338, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 58 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Benzenamine, 2,6-bis(1-methylethyl)-
Status: Active Update: 09-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/10001
Hazards SummaryCauses other liver changes and changes in bone marrow and spleen in oral lethal-dose studies of rats; [RTECS] May cause irritation; May induce methemoglobinemia; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesEye Irrit. 2 (13.8%)
安全と保護具
Protective Action Criteria (PAC)
9.6 [mg/m3]
110 [mg/m3]
630 [mg/m3]
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
化学と産業
用途と製造
General Manufacturing InformationBenzenamine, 2,6-bis(1-methylethyl)-: ACTIVE
応用分野
使用2,6-Diisopropylaniline is used as intermediate for the manufacture of carbodiimides stabilizers, RIM-PUR, synthetic resins, pesticides, antioxidants, pharmaceuticals and other products. 2,6-Diisopropylaniline may be used in the preparation of multitopic Schiff-base ligand precursors.It may be used in the preparation of NSN-donor proligand, 4,5-bis(2,6-diisopropylanilino)-2,7-di-tert-butyl-9,9-dimethylthioxanthene. It may be used to prepare N-heterocyclic carbene complexes for α-arylation of acyclic ketones, amination of haloarenes, and aqueous Suzuki coupling. 2,6-Diisopropylaniline may be used in the preparation of organocatalyst based on naphthalene diimides (NDIs).
一般的な説明2,6-Diisopropylaniline is an aromatic amine. It reacts with bis(trimethylsilylmethyl)yttrium complexes supported by bulky amidopyridinate (Ap) and amidinate (Amd) ligands to afford yttrium alkyl anilido species. This reaction involves the elimination of TMS (Trimethylsilane).
調製方法
純化方法This method for purifying 2,6-Diisopropylaniline comprises bringing 2,6-diisopropylaniline into contact with an alkyl- or arylsulfonic acid to produce the alkyl- or arylsulfonic acid salt of the 2,6-diisopropylaniline, recrystallizing the sulfonic acid salt in an organic solvent, and subsequently treating the obtained crystals with an alkali.
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上流原料
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