CAS 442905-33-1 Xyl-p-phos, (R)- (HCID 11182279)

部分構造検索類似構造を探す

基本情報

CAS: 442905-33-1
標準SMILES: COc1cc(P(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c(-c2c(P(c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)cc(OC)nc2OC)c(OC)n1
InChIKey: JRTHAKOHBMETRC-UHFFFAOYSA-N
分子式: C46H50N2O4P2
平均分子量: 756.8 g/mol

概要

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名称と識別子

優先名称: Xyl-p-phos, (R)-
IUPAC: [3-[4-bis(3,5-dimethylphenyl)phosphanyl-2,6-dimethoxy-3-pyridinyl]-2,6-dimethoxy-4-pyridinyl]-bis(3,5-dimethylphenyl)phosphane
現地名: (R)-(+)-2,2',6,6'-テトラメトキシ-4,4'-ビス(ジ(3,5-キシリル)ホスフィノ)-3,3'-ビピリジン, min. 97% CTH-(R)-Xylyl-P-PCTH-(R)-キシリル-P-ホス
英語名: (R)-(+)-2,2',6,6'-Tetramethoxy-4,4'-bis(di(3,5-xylyl)phosphino)-3,3'-bipyridine
分子式: C46H50N2O4P2
分子量: 756.85

名称と別名

442905-33-1443347-10-2Xyl-p-phos, (R)-(R)-4,4'-Bis(bis(3,5-dimethylphenyl)phosphino)-2,2',6,6'-tetramethoxy-3,3'-bipyridine(R)-Xylyl-P-Phos(S)-4,4'-Bis(bis(3,5-dimethylphenyl)phosphino)-2,2',6,6'-tetramethoxy-3,3'-bipyridine(S)-Xylyl-P-PhosXyl-p-phos, (S)-(R)-(+)-2,2',6,6'-Tetramethoxy-4,4'-bis(di(3,5-xylyl)phosphino)-3,3'-bipyridine(R)-Xyl-p-phos [MI](S)-Xyl-p-phos [MI]MFCD04974235

名称をさらに表示

(R)-(+)-2,2',6,6'-テトラメトキシ-4,4'-ビス(ジ(3,5-キシリル)ホスフィノ)-3,3'-ビピリジン, min. 97% CTH-(R)-Xylyl-P-PCTH-(R)-キシリル-P-ホス(R)-Xyl-P-PhosCTH-(S)-XYLYL-P-PHOSCTH-(R)-XYLYL-P-PHOSmin.cth-(r)-xylyl-p-phos(R)-(+)-2,2',6,6'-TETRAMETHOXY-4,4'-BIS&(R)-(+)-2,2'',6,6''-Tetramethoxy-4,4''-bis(di(3,5-xylyl)phosphi(S)-(-)-2,2',6,6'-TETRAMETHOXY-4,4'-BIS(DI(3,5-XYLYL)PHOSPHINO)-3,3'-BIPYRIDINE

1A4EO1493YP-PHOS Ligands, (R)-xyl-p-phos-P-PHOS Ligands, (S)-xyl-p-phos-SCHEMBL166831N2PCW560634,4'-Bis(bis(3,5-dimethylphenyl)phosphino)-2,2',6,6'-tetramethoxy-3,3'-bipyridineAKOS027320472[3-[4-bis(3,5-dimethylphenyl)phosphanyl-2,6-dimethoxypyridin-3-yl]-2,6-dimethoxypyridin-4-yl]-bis(3,5-dimethylphenyl)phosphane

物性

構造計算による物性

XLogP: 10.9
極性表面積: 62.7 Å²
水素結合供与体数: 0
水素結合受容体数: 6
回転可能結合数: 11
重原子数: 54
形式電荷: 0
複雑度: 972

物理化学的性質

融点: 190 · 190-194°C
沸点: 791.1 · 791.1±60.0 °C(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: 粉
酸解離定数(Pka): -1.76 · -1.76±0.38(Predicted)
色: 白色～淡黄色
水溶解度: 水にやや溶けにくい。
InChIKey: JRTHAKOHBMETRC-UHFFFAOYSA-N
SMILES: COc1cc(P(c2cc(C)cc(C)c2)c3cc(C)cc(C)c3)c(c(OC)n1)-c4c(OC)nc(OC)cc4P(c5cc(C)cc(C)c5)c6cc(C)cc(C)c6

化学的性質

化学的特性White solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

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

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

Aggregated GHS information provided per 40 reports by companies from 3 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 CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用(R)-(+)-2,2',6,6'-Tetramethoxy-4,4'-bis(di(3,5-xylyl)phosphino)-3,3'-bipyridine is used in asymmetric hydrogenation.It acts as a ligand used in the asymmetic hydrogenation of β-keto esters, 2-arylacrylates, aryl ketones , and other substrates. Other applications include it is used widely as a Catalyst, when combined with Rh, Ru and Ir precursor.