4-Hydroxydinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-oxid

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

HCID 99589CAS 35193-63-6

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Grundinformationen

Standard-SMILES: O=P1(O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1
InChIKey: JEHUZVBIUCAMRZ-UHFFFAOYSA-N
Summenformel: C20H13O4P
Durchschnittliche Molmasse: 348,3 g/mol
Monoisotopische Masse: 348,05514553

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: (+-)-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
Lokaler Name: 4-Hydroxydinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-oxid
Englischer Name: 1,1'-Binaphthyl-2,2'-diyl hydrogenphosphate
Summenformel: C20H13O4P
Molmasse: 348.29

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,8
Polarare Oberfläche (TPSA): 55,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 25
Formalladung: 0
Komplexität: 508

Physikochemische Eigenschaften

Schmelzpunkt: 300 °C · ≥300 °C
Siedepunkt: 619.5 · 619.5±38.0 °C(Predicted)
Dichte: 1.49 · 1.49±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 1.14 · 1.14±0.20(Predicted)
Aggregatzustand: Solid
Farbe: White to Yellow to Orange
Wasserlöslichkeit: Extremely low soluble in water.
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 Datenbank: 35193 · 35193-63-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

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

Gefahrenhinweise

Hazard Classes and Categories · 2 Einträge

Skin Irrit. 2 (100%)

Skin Irrit. 2 (50%)

Sicherheitsdaten

F: 10-23
wgk: 3
hs_code: 2931499090
RTECS-Nr.: RZ2475100
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-36-36/37/39-22
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden1,1'-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.