디이소프로필아닐린
디이소프로필아닐린 · 2,6-다이아이소프로필아닐린 · DIPA · 2,6-Diisopropylbenzenamine · 2,6-diisopropylphenylamine · Benzenamine, 2,6-bis(1-methylethyl)- · Amitraz E.C. · Aniline, 2,6-diisopropyl-
식별자 및 물리적 특성
| CAS No. | 24544-04-5 |
|---|---|
| 분자식 | C12H19N |
| 평균 분자량 | 177.29 g/mol |
| 단동위원소 질량 | 177.15174961 g/mol |
| SMILES | CC(C)c1cccc(C(C)C)c1N |
| InChIKey | WKBALTUBRZPIPZ-UHFFFAOYSA-N |
| PubChem CID | 32484 |
| ChEMBL | CHEMBL3183764 |
| EC No. | 246-305-4 |
| DTXSID | DTXSID5022279 |
| 현지명 | 디이소프로필아닐린 |
화학 및 물리적 성질
| XLogP | 3.2 |
|---|---|
| 극성 표면적 | 26 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 13 |
| 형식 전하 | 0 |
| 복잡도 | 135 |
| 물질 분류 | Nitrogen Compounds -> Amines, Aromatic |
| LogP(분배 계수) | 3.18 |
| 밀도 | 0.94 @25 °C0.94 g/mL at 25 °C (lit.) |
| 끓는 점 | 257 °C @760 [mm Hg]257 °C (lit.) |
| 녹는점 | -45 °C-45 °C (lit.) |
| 증기압 | 0.00479 [mmHg]<0.01 mm Hg ( 20 °C) |
| Food Contact Substances | FCS -> FDA Cumulative Estimated Daily Intake (CEDI) |
| Physical Description | Liquid[Sigma-Aldrich MSDS] |
| Collision Cross Section | 146.6 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: APCI+Dataset: TOXCASTSource Identifier: DTXSID5022279] |
| 굴절률 | n20/D 1.532(lit.) |
| 인화점 | 255 °F |
| 저장 조건 | Keep in dark place,Inert atmosphere,Room temperature |
| 용해도 | <0.2g/L |
| 물리적 상태 | 액체 |
| pKa(산도 계수) | 4.25±0.10(Predicted) |
| 색상 | 투명한 |
| 용해도 | <0.20g/L |
| BRN | 2208763 |
| InChI | 1S/C12H19N/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9H,13H2,1-4H3 |
| InChIKey | WKBALTUBRZPIPZ-UHFFFAOYSA-N |
| SMILES | CC(C)c1cccc(C(C)C)c1N |
| LogP(분배 계수) | 3.18 at 20℃ |
| NIST | Benzenamine, 2,6-bis(1-methylethyl)-(24544-04-5) |
| EPA | 2,6-Diisopropylaniline (24544-04-5) |
화학적 성질
Clear liquid
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 3.4% (2 of 58) of reports.WarningH319 (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. |
|---|---|
| 규제 정보 | Chemical: Benzenamine, 2,6-bis(1-methylethyl)-Status: Active Update: 09-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/10001 |
| 유해성 요약 | Causes other liver changes and changes in bone marrow and spleen in oral lethal-dose studies of rats[RTECS] May cause irritationMay induce methemoglobinemia[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Eye Irrit. 2 (13.8%) |
| Protective Action Criteria (PAC) | 9.6 [mg/m3]110 [mg/m3]630 [mg/m3] |
| 유해 작용 | Methemoglobinemia - The presence of increased methemoglobin in the bloodthe compound is classified as secondary toxic effect |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | BX4025000 |
| 관세 코드 | 29214980 |
| 위험 문구(R) | 52/53-36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 61-37/39-26 |
| 위험 등급 | Aquatic Chronic 3Eye Irrit. 2 |
| 저장 분류 | 10 - Combustible liquids |
용도
용도
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).
일반 설명
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).