2-Pyrrolidinemethanol, alpha,alpha-diphenyl-, (S)- (HCID 2724899)

이름 및 식별자

우선 이름: 2-Pyrrolidinemethanol, alpha,alpha-diphenyl-, (S)-
IUPAC: diphenyl-[(2S)-pyrrolidin-2-yl]methanol
영어명: (S)-(-)-α,α-Diphenyl-2-pyrrolidinemethanol
분자식: C17H19NO
분자량: 253.34

이름 및 동의어

112068-01-6(S)-(-)-alpha,alpha-Diphenyl-2-pyrrolidinemethanolalpha,alpha-Diphenyl-L-prolinolK3HE3KC32M(S)-alpha,alpha-Diphenylprolinol(-)-alpha,alpha-Diphenylprolinol(2S)-alpha,alpha-Diphenyl-2-pyrrolidinemethanol(s)-alpha,alpha-diphenylpyrrolidinemethanol(-)-alpha,alpha-Diphenyl-2-pyrrolidinemethanol2-Pyrrolidinemethanol, alpha,alpha-diphenyl-, (2S)-2-Pyrrolidinemethanol, alpha,alpha-diphenyl-, (S)-.ALPHA.,.ALPHA.-DIPHENYL-L-PROLINOL

이름 더 보기

(S)-DIPHENYLPROLINOL(S)-DIPHENYL(PYRROLIDIN-2-YL)METHANOLSDPPDiphenyl(2-pyrrolidinyl)methanol(S)-(-)-2-(DIPHENYLHYDROXYMETHYL)PYRROLIDINEalpha,alpha-DiphenylNebivolol Impurity 49Dextrodiphenylprolinol

(S)-.ALPHA.,.ALPHA.-DIPHENYLPROLINOL(-)-.ALPHA.,.ALPHA.-DIPHENYLPROLINOL(S)-.ALPHA.,.ALPHA.-DIPHENYLPYRROLIDINEMETHANOL(-)-.ALPHA.,.ALPHA.-DIPHENYL-2-PYRROLIDINEMETHANOL(2S)-.ALPHA.,.ALPHA.-DIPHENYL-2-PYRROLIDINEMETHANOL2-PYRROLIDINEMETHANOL, .ALPHA.,.ALPHA.-DIPHENYL-, (2S)-2-PYRROLIDINEMETHANOL, .ALPHA.,.ALPHA.-DIPHENYL-, (S)-RefChem:483466

데이터베이스 식별자

CAS: 112068-01-6
PubChem CID: 2724899
DTXSID: DTXSID50369275
UNII: K3HE3KC32M
EC Number: 601-153-1
Nikkaji: J370.862D

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 32.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 19
형식 전하: 0
복잡도: 261

물리화학적 성질

녹는점: 77 · 77-80 °C(lit.)
끓는 점: 396.54 °C · 396.54°C (rough estimate)
밀도: 1.0078 · 1.0078 (rough estimate)
굴절률: -66.5 ° · -66.5 ° (C=3, CHCl3)
저장 조건: Inert atmosphere,Room Temperature
용해도: 클로로포름에 용해됩니다.
물리적 상태: 가루
산도 계수 (pKa): 13.15 · 13.15±0.29(Predicted)
색상: 흰색에서 흰색으로., 크리스탈
Merck: 14 · 14,155
BRN: 17103 · 17103
InChI: 1S/C17H19NO/c19-17(16-12-7-13-18-16,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16,18-19H,7,12-13H2/t16-/m0/s1
InChIKey: OGCGXUGBDJGFFY-INIZCTEOSA-N
SMILES: OC([C@@H]1CCCN1)(c2ccccc2)c3ccccc3
NIST: -1 · S-(-)-1,1-diphenylprolinol(112068-01-6)

화학적 성질

white to beige crystals or crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (95.7%)

안전 데이터

wgk: 3
tsca: No
HS 번호: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-24/25-36
F 고인화성물질: 10-34
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도suzuki reaction

일반 설명(S)-(-)-α,α-Diphenyl-2-pyrrolidinemethanol is a bifunctional organocatalyst.

제조 방법 · 1건

Into a four-necked flask, add tetrahydrofuran, L-proline methyl ester hydrochloride, and phenyl magnesium chloride （dissolved in tetrahydrofuran) solution was added dropwise from a constant pressure dropping funnel, and the addition was completed in about 4 hours, and then stirred at 10-15°C for 3 hours. Add water, adjust the pH to 5-6 with 10% ammonium chloride aqueous solution, extract with dichloromethane, extract the aqueous layer twice with dichloromethane each time, and obtain the organic phase. Wash once with saturated sodium chloride aqueous solution. The organic phase was dried with anhydrous sodium sulfate for 4 hours and filtered. The obtained organic phase was distilled under reduced pressure to distill dichloromethane and tetrahydrofuran to obtain light yellow oily (S)-(-)-α,α-Diphenyl-2-pyrrolidinemethanol, yield 86.6%.