(R,R)-2,2′-(다이메틸메틸렌)BIS(4-페닐-2-옥사졸린)

Ph-box, (R,R)-

HCID 676390

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 150529-93-4
표준 SMILES: CC(C)(C1=N[C@H](c2ccccc2)CO1)C1=N[C@H](c2ccccc2)CO1
InChIKey: JTNVCJCSECAMLD-ROUUACIJSA-N
분자식: C21H22N2O2
평균 분자량: 334.4 g/mol

이름 및 식별자

우선 이름: Ph-box, (R,R)-
IUPAC: (4R)-4-phenyl-2-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazole
현지명: (R,R)-2,2′-(다이메틸메틸렌)BIS(4-페닐-2-옥사졸린)
영어명: (R,R)-2,2'-(DIMETHYLMETHYLENE)BIS(4-PHENYL-2-OXAZOLINE)
분자식: C21H22N2O2
분자량: 334.41

이름 및 동의어

150529-93-4(+)-2,2'-Isopropylidenebis[(4R)-4-phenyl-2-oxazoline](R,R)-Ph-boxPh-box, (R,R)-(R,R)-Ph-box [MI]CG7P67W7W0OXAZOLE, 2,2'-(1-METHYLETHYLIDENE)BIS[4,5-DIHYDRO-4-PHENYL-, (4R,4'R)-Oxazole, 2,2'-(1-methylethylidene)bis(4,5-dihydro-4-phenyl-, (4R,4'R)-2,2-Bis((4R)-4,5-dihydro-4-phenyloxazol-2-yl)propaneBis(oxazoline) ligands (R,R)-ph-box [MI]Bis(oxazoline) ligands derivative (R,R)-ph-box(+)-2,2'-Isopropylidenebis((4R)-4-phenyl-2-oxazoline)

이름 더 보기

(R,R)-2,2′-(다이메틸메틸렌)BIS(4-페닐-2-옥사졸린)(R,R)-PhBOX(R)-PheBox2,2-Bis[(4R)-4-phenyl-2-oxazolin-2-yl]propane(R,R)-2,2-BIS(4-PHENYL-2-OXAZOLIN-2-YL)PROPANE(+)-2,2'-isopropylidenebis[(4r)-4-phenyl-2-oxazo(+)-2,2'-isopropylbis[(4R)-4-phenyl-2-azoleline](+)-2,2’-Isopropylidenebis[(R)-4-phenyl-2-oxazoline(R)-(+)-2,2'-ISOPROPYLIDENEBIS(4-PHENYL-2-OXAZOLINE)

RefChem:860495Bis(oxazoline) ligands (R,R)-ph-box625-198-1(R,R)-2,2'-Isopropylidenebis(4-phenyl-2-oxazoline)(4R,4'R)-2,2'-(propane-2,2-diyl)bis(4-phenyl-4,5-dihydrooxazole)MFCD00192244(R,R)-2,2-Isopropylidenebis(4-phenyl-2-oxazoline)(4R)-4-phenyl-2-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazole

데이터베이스 식별자

CAS: 150529-93-4
PubChem CID: 676390
UNII: CG7P67W7W0
EC Number: 625-198-1
Nikkaji: J725.781C

물성

구조 계산 물성

XLogP: 3.8
극성 표면적: 43.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 25
형식 전하: 0
복잡도: 482

물리화학적 성질

녹는점: 56 · 56-58 °C(lit.)
끓는 점: 468.9 · 468.9±45.0 °C(Predicted)
밀도: 1.18 · 1.18±0.1 g/cm3(Predicted)
굴절률: 160 ° · 160 ° (C=1, EtOH)
저장 조건: -20 °C · -20°C
산도 계수 (pKa): 4.85 · 4.85±0.70(Predicted)
물리적 상태: 투명한 액체
색상: Light yellow to Amber to Dark green
BRN: 4266906 · 4266906
InChI: 1S/C21H22N2O2/c1-21(2,19-22-17(13-24-19)15-9-5-3-6-10-15)20-23-18(14-25-20)16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3/t17-,18-/m0/s1
InChIKey: JTNVCJCSECAMLD-ROUUACIJSA-N
SMILES: CC(C)(C1=N[C@@H](CO1)c2ccccc2)C3=N[C@@H](CO3)c4ccccc4

화학적 성질

Low melting solid or liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301+H311+H331 (95.1%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (95.1%)

안전 데이터

wgk: 3
ridadr: UN 2811 6.1/PG 3
HS 번호: 29349990
risk_code: 23/24/25
hazard_code: T
safety_code: 26-36-45
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 Oral
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야

용도(+)-2,2′-Isopropylidenebis[(4R)-4-phenyl-2-oxazoline] in the presence of copper iodide, can catalyze the asymmetric cyclopropanation reaction of phenyliodonium ylides with alkenes to form cyclopropane α-amino acid esters.