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

HCID 99589CAS 35193-63-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=P1(O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1
InChIKey: JEHUZVBIUCAMRZ-UHFFFAOYSA-N
분자식: C20H13O4P
평균 분자량: 348.3 g/mol
단동위원소 질량: 348.05514553

개요

structure in first source

이름 및 식별자

우선 이름: (+-)-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
영어명: 1,1'-Binaphthyl-2,2'-diyl hydrogenphosphate
분자식: C20H13O4P
분자량: 348.29

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 4.8
극성 표면적: 55.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 0
무거운 원자 수: 25
형식 전하: 0
복잡도: 508

물리화학적 성질

녹는점: 300 °C · ≥300 °C
끓는 점: 619.5 · 619.5±38.0 °C(Predicted)
밀도: 1.49 · 1.49±0.1 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 1.14 · 1.14±0.20(Predicted)
물리적 상태: 고체
색상: 흰색에서 노란색, 주황색으로
수용성: 물에 대한 용해도가 매우 낮습니다.
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

화학적 성질

white to light yellow crystal powde

안전 및 규제

GHS 분류

GHS Classification · 6건

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

유해성 정보

Hazard Classes and Categories · 2건

Skin Irrit. 2 (100%)

Skin Irrit. 2 (50%)

안전 데이터

wgk: 3
rtecs: RZ2475100
HS 번호: 2931499090
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-36-36/37/39-22
F 고인화성물질: 10-23
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도1,1'-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.