CAS 131457-46-0 (S,S)-2,2'-Isopropylidenebis(4-phenyl-2-oxazoline) (HCID 676388)

기본 정보

CAS: 131457-46-0
표준 SMILES: CC(C)(C1=N[C@@H](c2ccccc2)CO1)C1=N[C@@H](c2ccccc2)CO1
InChIKey: JTNVCJCSECAMLD-QZTJIDSGSA-N
분자식: C21H22N2O2
평균 분자량: 334.4 g/mol
단동위원소 질량: 334.16812794

이름 및 식별자

우선 이름: (S,S)-2,2'-Isopropylidenebis(4-phenyl-2-oxazoline)
IUPAC: (4S)-4-phenyl-2-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazole
현지명: (S,S)-2,2-BIS(4-페닐-2-옥사졸린-2-일)프로판
영어명: (S,S)-2,2-Bis(4-phenyl-2-oxazolin-2-yl)propane
분자식: C21H22N2O2
분자량: 334.41

이름 및 동의어

(S,S)-2,2'-Isopropylidenebis(4-phenyl-2-oxazoline)RefChem:408275678-562-7131457-46-0(4S,4'S)-2,2'-(Propane-2,2-diyl)bis(4-phenyl-4,5-dihydrooxazole)(S,S)-2,2-Bis(4-phenyl-2-oxazolin-2-yl)propane(S,S)-PhboxOxazole, 2,2'-(1-methylethylidene)bis[4,5-dihydro-4-phenyl-, (4S,4'S)-Ph-box, (S,S)-(4S,4S)-2,2-(Propane-2,2-diyl)bis(4-phenyl-4,5-dihydrooxazole)(S,S)-Ph-box [MI]MFCD00192245

이름 더 보기

(S,S)-2,2-BIS(4-페닐-2-옥사졸린-2-일)프로판SF1400022,2'-isopropylidenebis(4-phenyl-2-oxazoline)2,2-Bis[(4S)-4-phenyl-2-oxazolin-2-yl]propane(S,S)-2,2'-isopropylbis(4-phenyl-2-azoleline)(-)-2,2-Bis[(4S)-4-phenyl-2-oxazolin-2-yl]propane(-)-2,2’-Isopropylidenebis[(S)-4-phenyl-2-oxazoline

6Q4X8PAO1T(4S)-4-phenyl-2-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazole2,2'-(S)-Isopropylidene-bis(4-phenyl-2-oxazoline)(S,S)-2,2'-(Dimethylmethylene)bis(4-phenyl-2-oxazoline)(S,S)-2,2'-ISOPROPYLIDENE-BIS(4-PHENYL-2-OXAZOLINE)(4S,4'S)-2,2'-(1-Methylethylidene)bis(4,5-dihydro-4-phenyloxazole)Oxazole, 2,2'-(1-methylethylidene)bis(4,5-dihydro-4-phenyl-, (4S,4'S)-(4S)-4-phenyl-2-{2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl}-4,5-dihydro-1,3-oxazole

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: 37 · 37-41 °C(lit.)
끓는 점: 193 °C0.03 · 193 °C0.03 mm Hg(lit.)
밀도: 1 g/mL · 1 g/mL at 25 °C(lit.)
굴절률: -155 ° · -155 ° (C=1, EtOH)
인화점: 230 °F · >230 °F
저장 조건: -20 °C · -20°C
물리적 상태: 액체
산도 계수 (pKa): 4.85 · 4.85±0.70(Predicted)
BRN: 4266906 · 4266906
InChI: 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-/m1/s1
InChIKey: JTNVCJCSECAMLD-QZTJIDSGSA-N
SMILES: C(C1=N[C@@H](C2=CC=CC=C2)CO1)(C1=N[C@@H](C2=CC=CC=C2)CO1)(C)C

화학적 성질

Clear light yellow viscous liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (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 CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29349990
risk_code: 36/37/38
safety_code: 22-24/25
F 고인화성물질: 10
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

용도C2 symmetric ligand for enantioselective catalysis. Easily forms bidentate coordination complexes due to the strong affinity of the oxazoline nitrogen for various metals.