CAS 148461-16-9 (S)-t-BuPHOX (HCID 9937955)

기본 정보

CAS: 148461-16-9
표준 SMILES: CC(C)(C)[C@H]1COC(c2ccccc2P(c2ccccc2)c2ccccc2)=N1
InChIKey: DMOLTNKQLUAXPI-HSZRJFAPSA-N
분자식: C25H26NOP
평균 분자량: 387.5 g/mol
단동위원소 질량: 387.17520145

이름 및 식별자

우선 이름: (S)-t-BuPHOX
IUPAC: [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane
영어명: (4S)-tert-Butyl-2-[2-(diphenylphosphino)phenyl]-4,5-dihydrooxazole
분자식: C25H26NOP
분자량: 387.45

이름 및 동의어

148461-16-9(S)-t-BuPHOXRefChem:211171(S)-4-(tert-Butyl)-2-(2-(diphenylphosphino)phenyl)-4,5-dihydrooxazole(S)-4-TERT-BUTYL-2-[2-(DIPHENYLPHOSPHINO)PHENYL]-2-OXAZOLINEMFCD09998277C25H26NOP[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphaneSCHEMBL1111225DTXSID70433043(4S)-4-tert-Butyl-2-[2-(diphenylphosphanyl)phenyl]-4,5-dihydro-1,3-oxazoleAKOS016845941

이름 더 보기

(S)-4-tert-Butyl-2-[2-(diphenylphosphino)phenyl]-2-oxazoline 97%(S)-4-tert-Butyl-2-[2-(diphenylphosphino)phenyl]-2-oxazoline,98%(4S)-tert-Butyl-2-[2-(diphenylphosphino)phenyl]-4,5-dihydrooxazole(S)-4-(tert-butyl)-2-(2-(diphenylphosphanyl)phenyl)-4,5-dihydrooxazole2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane

AS-72502CS-0029503(S)-4-tert-Butyl-2-(2-(diphenylphosphino)phenyl)-4,5-dihydrooxazole(S)-4-(Tert-Butyl)-2-(2-(Diphenylphosphaneyl)Phenyl)-4,5-Dihydrooxazole(S)-4-(tert-Butyl)-2-[2-(diphenylphosphino)phenyl]-4,5-dihydrooxazole(S)-tBu-PhoxWLZ4987YFA46116

데이터베이스 식별자

CAS: 148461-16-9
PubChem CID: 9937955
DTXSID: DTXSID70433043
EC Number: 987-573-9
Nikkaji: J601.288D

물성

구조 계산 물성

XLogP: 5.9
극성 표면적: 21.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 5
무거운 원자 수: 28
형식 전하: 0
복잡도: 509

물리화학적 성질

녹는점: 111 · 111-116 °C
끓는 점: 498.9 · 498.9±28.0 °C(Predicted)
저장 조건: -20 °C · -20°C
산도 계수 (pKa): 4.44 · 4.44±0.70(Predicted)
물리적 상태: solid
InChI: InChI=1S/C25H26NOP/c1-25(2,3)23-18-27-24(26-23)21-16-10-11-17-22(21)28(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-17,23H,18H2,1-3H3/t23-/m1/s1
InChIKey: DMOLTNKQLUAXPI-HSZRJFAPSA-N
SMILES: O1C[C@H](C(C)(C)C)N=C1C1=CC=CC=C1P(C1=CC=CC=C1)C1=CC=CC=C1

화학적 성질

Colorless solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

안전 데이터

wgk: 3
HS 번호: 29319090
safety_code: 24/25
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도(S)-4-tert-Butyl-2-[2-(diphenylphosphino)phenyl]-2-oxazoline can be used as a ligand for enantioselective Heck reaction without any C=C double bond migration byproduct. It can also be used in a rhodium(I)-catalyzed enantioselective desymmetrization reaction of meso-3,5-dimethyl glutaric anhydride, to form substituted syn-deoxypolypropionate fragments in a single transformation.

일반 설명The product is a phosphinooxazoline (PHOX) ligand introduced by Pfaltz and coworkers. These non-symmetrical modular P,N-ligands are particularly useful in cases where double bond migration leads to undesired products or mixtures of isomers.