りん酸水素 (±)-1,1'-ビナフチル-2,2'-ジイル

(+-)-1,1'-Binaphthyl-2,2'-diyl hydrogen phosphate

HCID 99589

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 35193-63-6
標準SMILES: O=P1(O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1
InChIKey: JEHUZVBIUCAMRZ-UHFFFAOYSA-N
分子式: C20H13O4P
平均分子量: 348.3 g/mol
単同位体質量: 348.05514553

概要

structure in first source

名称と識別子

優先名称: (+-)-1,1'-Binaphthyl-2,2'-diyl hydrogen phosphate
IUPAC: 13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
現地名: りん酸水素 (±)-1,1'-ビナフチル-2,2'-ジイル
英語名: 1,1'-Binaphthyl-2,2'-diyl hydrogenphosphate
分子式: C20H13O4P
分子量: 348.29

名称と別名

35193-63-61,1'-Binaphthyl-2,2'-diyl hydrogen phosphateDTXSID50188685BDHP cpdRefChem:707681,1'-binaphthyl-2,2'-diylhydrogenphosphateDTXCID10111176(+-)-1,1'-Binaphthyl-2,2'-diyl hydrogen phosphate252-425-835193-64-71,1'-Binaphthyl-2,2'-diyl hydrogenphosphate(S)-(+)-1,1'-Binaphthyl-2,2'-diyl hydrogenphosphate

名称をさらに表示

りん酸水素 (±)-1,1'-ビナフチル-2,2'-ジイルジナフト[2,1-d:1',2'-f][1,3,2]ジオキサホスフェピン-4-オール4-オキシド4-ヒドロキシジナフト[2,1-d:1',2'-f][1,3,2]ジオキサホスフェピン4-オキシド(-)-4-ヒドロキシジナフト[2,1-d:1',2'-f][1,3,2]ジオキサホスフェピン4-オキシド(+)-4-ヒドロキシジナフト[2,1-d:1',2'-f][1,3,2]ジオキサホスフェピン4-オキシドりん酸水素(±)-1,1'-ビナフチル-2,2'-ジイルりん酸水素(±)-2,2'-ジヒドロキシ-1,1'-ビナフチルりん酸水素1,1'-ビナフチル-2,2'-ジイルリン酸水素1,1′-ビナフチル-2,2′-ジイルりん酸水素1,1'-ビナフチル-2,2'-ジイル, 99%ジナフト[2,1-d:1′,2′-f][1,3,2]ジオキサホスフェピン-4-オール4-オキシド4-ヒドロキシジナフト[2,1-d:1′,2′-f][1,3,2]ジオキサホスフェピン4-オキシドBNDHP(R)-(-)-BNP ACID(R)-(-)-BNPA(R)-(-)-BPA(S)-(+)-BNP ACID(S)-(+)-BPA(S)-(+)-BNPAEinecs 252-425-81,1'-Bi-2-naphthol phosphate1,1'-Biphthyl-2,2'-diyl hydrogenphosphate

(R)-(-)-1,1'-Binaphthyl-2,2'-diyl hydrogenphosphate(S)-(+)-1,1'-Binaphthyl-2,2'-diyl Hydrogen Phosphate(11bS)-4-Hydroxydinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepine 4-oxide(R)-(-)-1,1'-Binaphthyl-2,2'-diyl hydrogen phosphate1,1-Binaphthyl-2,2-diyl hydrogenphosphateMFCD00010045(R)-4-Hydroxydinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepine 4-oxide4-Hydroxydinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepine 4-oxide

データベース識別子

CAS: 35193-63-6、35193-64-7、39648-67-4
PubChem CID: 99589
DTXSID: DTXSID50188685
ChEMBL: CHEMBL5558714
EC Number: 252-425-8、609-088-0
Nikkaji: J1.155.688D、J2.866.066I、J254.896H、J260.563E、J27.175F、J283.276C、J283.277A、J289.928K、J413.364A、J413.925I

物性

構造計算による物性

XLogP: 4.8
極性表面積: 55.8 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 25
形式電荷: 0
複雑度: 508

物理化学的性質

融点: 300 °C · ≥300 °C
沸点: 619.5 · 619.5±38.0 °C(Predicted)
比重(密度): 1.49 · 1.49±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 1.14 · 1.14±0.20(Predicted)
外見: 個体
色: White to Yellow to Orange
水溶解度: 水に極めて溶けにくい。
InChI: InChI=1S/C20H13O4P/c21-25(22)23-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)24-25/h1-12H,(H,21,22)
InChIKey: JEHUZVBIUCAMRZ-UHFFFAOYSA-N
SMILES: O1C2=CC=C3C(=C2C2=C4C(C=CC=C4)=CC=C2OP1(=O)O)C=CC=C3
CAS データベース: 35193 · 35193-63-6(CAS DataBase Reference)

化学的性質

化学的特性white to light yellow crystal powde

安全と法規制

GHS分類

GHS Classification · 6 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 6 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

危険有害性情報

Hazard Classes and Categories · 2 件

Skin Irrit. 2 (100%)

Skin Irrit. 2 (50%)

安全データ

F: 10-23
wgk: 3
rtecs: RZ2475100
hs_code: 2931499090
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-36-36/37/39-22
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

用途有機合成原料。

使用1,1'-Binaphthyl-2,2'-diyl hydrogen phosphate, is used as a chiral chemical compound, a chiral ligand used in hydrocarboxylation reactions. Complexes with rhodium and mediates the asymmetric dipolar cycloaddition of diazo compounds. A number of racemic amines which have proven difficult to separate have been resolved with this chiral acid. Palladium derivatives have been used in asymmetric hydrocarboxylations, and rhodium derivatives have been used in dipolar cycloadditions.