CAS 894086-00-1 BippyPhos (HCID 11547931)

기본 정보

CAS: 894086-00-1
표준 SMILES: CC(C)(C)P(c1ccnn1-c1c(-c2ccccc2)nn(-c2ccccc2)c1-c1ccccc1)C(C)(C)C
InChIKey: PTXJGGGNGMPMBG-UHFFFAOYSA-N
분자식: C32H35N4P
평균 분자량: 506.6 g/mol
단동위원소 질량: 506.25993413

이름 및 식별자

우선 이름: BippyPhos
IUPAC: ditert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphane
영어명: 5-(Di-tert-butylphosphino)-1', 3', 5'-triphenyl-1'H-[1,4']bipyrazole
분자식: C32H35N4P
분자량: 506.62

이름 및 동의어

BippyPhosDTXSID00468368RefChem:119976DTXCID90419187894086-00-15-(di-tert-Butylphosphino)-1',3',5'-triphenyl-1'H-1,4'-bipyrazoleDitert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphane5-(Di-tert-butylphosphino)-1', 3', 5'-triphenyl-1'H-[1,4']bipyrazoleMFCD090384405-(di-tert-butylphosphanyl)-1',3',5'-triphenyl-1'H-1,4'-bipyrazole5-(DI-T-BUTYLPHOSPHINO)-1',3',5'-TRIPHENYL-1,4'-BI-1H-PYRAZOLE5-(DI-TERT-BUTYLPHOSPHINO)-1',3',5'-TRIPHENYL-1'H-[1,4']BIPYRAZOLE

이름 더 보기

95% t-Bu-BippyPhos5-(di-tert-butylphosphanyl)-1',3',5'-triphenyl-1'H-1,4'-bipy...5-[BIS(TERT-BUTYL)PHOSPHINO]-1',3',5'-TRIPHENYL-1,4'-BI-1H-PYRAZOLE5-ditert-butylphosphino-1',3',5'-triphenyl-1'H-[1,4']dipyridineazole

5-[Di(tert-butyl)phosphino]-1',3',5'-triphenyl-1'H-[1,4']bipyrazolylC32H35N4PT-BU-BIPPYPHOSSCHEMBL140011PTXJGGGNGMPMBG-UHFFFAOYSA-NAKOS016009965CS-W0138205-(Di-tert-butylphosphino)-1 inverted exclamation marka, 3 inverted exclamation marka, 5 inverted exclamation marka-triphenyl-1 inverted exclamation markaH-[1,4 inverted exclamation marka]bipyrazole

데이터베이스 식별자

CAS: 894086-00-1
PubChem CID: 11547931
DTXSID: DTXSID00468368
EC Number: 814-047-7
Nikkaji: J2.312.503J

물성

구조 계산 물성

XLogP: 7.1
극성 표면적: 35.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 7
무거운 원자 수: 37
형식 전하: 0
복잡도: 697

물리화학적 성질

녹는점: 169 · 169-173 °C
끓는 점: 652.7 · 652.7±55.0 °C(Predicted)
저장 조건: Inert atmosphere,Room Temperature
산도 계수 (pKa): -0.35 · -0.35±0.19(Predicted)
물리적 상태: 고체
색상: 흰색에서 황갈색까지
수용성: 물에 약간 용해됩니다.
InChI: InChI=1S/C32H35N4P/c1-31(2,3)37(32(4,5)6)27-22-23-33-36(27)30-28(24-16-10-7-11-17-24)34-35(26-20-14-9-15-21-26)29(30)25-18-12-8-13-19-25/h7-23H,1-6H3
InChIKey: PTXJGGGNGMPMBG-UHFFFAOYSA-N
SMILES: N1(C2=C(C3=CC=CC=C3)N(C3=CC=CC=C3)N=C2C2=CC=CC=C2)C(P(C(C)(C)C)C(C)(C)C)=CC=N1

안전 및 규제

GHS 분류

GHS Classification · 3건

This chemical does not meet GHS hazard criteria for 95.5% (105 of 110) of all reports.

Not Classified；Reported as not meeting GHS hazard criteria by 105 of 110 companies (only 4.5% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

Aggregated GHS information provided per 110 reports by companies from 5 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 105 of 110 reports by companies.；There are 4 notifications provided by 5 of 110 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesNot Classified

안전 데이터

wgk: 3
tsca: No
HS 번호: 2933199090
risk_code: 36/37/38
safety_code: 26-37
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도5-(Di-tert-butylphosphino)-1', 3', 5'-triphenyl-1'H-[1,4']bipyrazole is a non-proprietary ligand for palladium-catalyzed amination of aryl halides including aryl chlorides. Works best when the palladium source is Pd2(dba)3