CAS 250285-32-6 1,3-Bis(2,6-diisopropylphenyl)imidazolium chloride (HCID 2734913)

基本情報

CAS: 250285-32-6
標準SMILES: CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1.[Cl-]
InChIKey: AVJBQMXODCVJCJ-UHFFFAOYSA-M
分子式: C27H37ClN2
平均分子量: 425 g/mol
単同位体質量: 424.26452686

名称と識別子

優先名称: 1,3-Bis(2,6-diisopropylphenyl)imidazolium chloride
IUPAC: 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium chloride
現地名: 1,3-ビス(2,6-ジイソプロピルフェニル)イミダゾリウムクロリド
英語名: 1,3-Bis (2,6-diisopropylphenyl) imidazolium chloride
分子式: C27H37ClN2
分子量: 425.05

名称と別名

250285-32-61,3-Bis(2,6-diisopropylphenyl)imidazolium chlorideDTXSID403705721,3-bis[2,6-diisopropylphenyl]imidazolium chlorideRefChem:218022DTXCID60321607627-434-91,3-bis(2,6-diisopropylphenyl)-1h-imidazol-3-ium chlorideIPr.HClMFCD026845452,5-Bis(2,6-diisopropylphenyl)imidazolium chloride1,3-Bis[2,6-bis(1-methylethyl)phenyl]-1H-imidazolium chloride

名称をさらに表示

1,3-ビス(2,6-ジイソプロピルフェニル)イミダゾリウムクロリド塩化1,3‐ビス(2,6‐ジイソプロピルフェニル)イミダゾリウム1,3-ビス(2,6-ジイソプロピルフェニル)イミダゾリウム=クロリド塩化1,3-ビス(2,6-ジイソプロピルフェニル)イミダゾリウム1,3-BIS(2,6-DI-I-PROPYLPHENYL)IMIDAZOLIUM CHLORIDE1H-Imidazolium, 1,3-bis[2,6-bis(1-methylethyl)phenyl]-, chloride (1:1)ium ChL1,3-Bis(2,6-diisopropyLVLOOKUP(C13,[1]Export!$D:$H,5,0)1,3-BIS(2,6-DIISOPROPYLPHENYL)IMIDAZOLI&1,3-bis(2,6-diisopropylphenyl)-1H-iMidaz

SCHEMBL3603161,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;chlorideDS-1503EN300-2645731,3-bis(2,6-di-isopropylphenyl)imidazolium chloride1,3-Bis(2,6-diisopropylphenyl)imidazolium (chloride)1,3-bis[2,6-bis(propan-2-yl)phenyl]-3H-1lambda5-imidazol-1-ylium chlorideC27H37ClN2

物性

構造計算による物性

極性表面積: 8.8 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 6
重原子数: 30
形式電荷: 0
複雑度: 421

物理化学的性質

融点: 278 °C · 278 °C (dec.)(lit.)
貯蔵温度: Inert atmosphere,Room Temperature
外見: 粉
色: ホワイト、オフホワイトまたはタン
水溶解度: 水にわずかに溶ける。
InChI: InChI=1S/C27H37N2.ClH/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;/h9-21H,1-8H3;1H/q+1;/p-1
InChIKey: AVJBQMXODCVJCJ-UHFFFAOYSA-M
SMILES: C1(N2C=C[N+](C3C(=CC=CC=3C(C)C)C(C)C)=C2)C(=CC=CC=1C(C)C)C(C)C.[Cl-]
CAS データベース: 250285 · 250285-32-6(CAS DataBase Reference)

化学的性質

化学的特性White to Light yellow to Light orange powder to crystal. soluble in methanol.

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H300 (29.9%): Fatal if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 97 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 2 (29.9%)

安全データ

wgk: 3
tsca: No
hs_code: 29332900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Acute Tox. 2 OralAquatic Acute 1Aquatic Chronic 1Eye Dam. 1STOT SE 3
ストレージクラス: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

化学と産業

応用分野 · 1 件

使用1,3-Bis(2,6-diisopropylphenyl)imidazolium chloride is also used in organic synthesis, as well as a pharmaceutical intermediate. 1,3-Bis(2,6-diisopropylphenyl)imidazolium Chloride is used as a reagent in the synthesis of NHC Copper(I) complexes bearing dipyridylamine ligands which exhibit interesting luminescent properties and are potential candidates for organic light-emitting diode applications. 1,3-Bis(2,6-diisopropylphenyl)imidazolium Chloride is also used as a reagent in the synthesis of 5,6-Dimethyl-9-oxo-9H-xanthene-4-acetic Acid Methyl Ester (D476595); the methyl ester derivative of the drug Vadimezan (V084950).