(S)-(+)-α,α-Diphenyl-2-pyrrolidinemethanol structure

3D Mol Similar

(S)-(+)-α,α-Diphenyl-2-pyrrolidinemethanol

Iupac Name：diphenyl-[(2S)-pyrrolidin-2-yl]methanol

CAS No.: 112068-01-6

Molecular Weight：253.345

Modify Date.: 2023-03-26 17:19

Introduction:

suzuki reaction

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1. Names and Identifiers

1.1 Name: (S)-(+)-α,α-Diphenyl-2-pyrrolidinemethanol
1.2 Synonyms: (-)-2-(Diphenylhydroxymethyl)pyrrolidine (-)-a,a-Diphenyl-2-pyrrolidinemethanol (-)-a,a-Diphenylprolinol (-)-α,α-Diphenyl-2-pyrrolidinemethanol (-)-α,α-Diphenylprolinol (1,2-Diphenyl-2-pyrrolidinyl)methanol (2S)-a,a-Diphenyl-2-pyrrolidinemethanol (2S)-α,α-Diphenyl-2-pyrrolidinemethanol (S)-(&minus)-2-(Diphenylhydroxymethyl)pyrrolidine (S)-(&minus)-α,α-Diphenyl-2-pyrrolidinemethanol (S)-(-)-2-(Diphenylhydroxymethyl)pyrrolidine (S)-(-)-a,a-Diphenyl-2-pyrrolidinemethanol (S)-(-)-a,a-Diphenylprolinol (S)-(-)-a.a-Diphenyl-2-Pyrrolidinemethanol (S)-(-)-ALPHA, ALPHA-DIPHENYI-2-PYRROLIDINE METHANOL (S)-(-)-alpha,alpha-Diphenyl-2-pyrroli (S)-(-)-alpha,alpha-Diphenyl-2-pyrrolidinemethanol (S)-(-)-α,α-Diphenyl-2-pyrrolidinemethanol (S)-(-)-α,α-Diphenylprolinol (S)-2-(Diphenylhydroxymethyl)pyrrolidine (S)-2-(Hydroxydiphenylmethyl)pyrrolidine (S)-a,a-Diphenyl-2-pyrrolidinemethanol (S)-a,a-Diphenylprolinol (S)-a,a-Diphenylpyrrolidin-2-ylmethanol (S)-a,a-Diphenylpyrrolidinemethanol (S)-Diphenyl(pyrrolidin-2-yl)methanol (S)-Diphenylprolinol (S)-α,α-Diphenyl-2-pyrrolidinemethanol (S)-α,α-Diphenylprolinol (S)-α,α-Diphenylpyrrolidin-2-ylmethanol (S)-α,α-Diphenylpyrrolidinemethanol 2-Pyrrolidinemethanol, 1,2-diphenyl- 2-pyrrolidinemethanol, a,a-diphenyl-, (2S)- 2-Pyrrolidinemethanol, α,α-diphenyl-, (2S)- 2-Pyrrolidinemethanol, α,α-diphenyl-, (S)- alpha,alpha-Diphenyl-L-prolinol Diphenyl[(2S)-2-pyrrolidinyl]methanol diphenyl-[(2S)-pyrrolidin-2-yl]methanol Diphenyl[(2S)-pyrrolidin-2-yl]methanol diphenyl-2-pyrrolidinemethanol Diphenyl-L-pyrrolidin-2-yl-methanol Diphenylprolinol MFCD00075506 S(-)-a,a-Diphenylprolinol α,α-Diphenyl-L-prolinol

1.3 CAS No.: 112068-01-6

1.4 CID: 2724899

1.5 EINECS(EC#): 601-153-1

1.6 Molecular Formula: C17H19NO (isomer)

1.7 Inchi: 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

1.8 InChkey: OGCGXUGBDJGFFY-INIZCTEOSA-N

1.9 Canonical Smiles: C1CC(NC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O

1.10 Isomers Smiles: C1C[C@H](NC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O

2. Properties

2.1 Density: 1.128

2.1 Melting point: 77-80℃

2.1 Boiling point: 411.3 oC at 760 mmHg

2.1 Refractive index: -66.5 ° (C=3, CHCl3)

2.1 Flash Point: 133.3 oC

2.1 Precise Quality: 253.14700

2.1 PSA: 32.26000

2.1 logP: 3.00330

2.1 Solubility: Soluble in chloroform.

2.2 Appearance: white to beige crystals or crystalline powder

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: white to beige crystals or crystalline powder

2.5 Color/Form: white to off white ., crystal

2.6 pKa: 13.15±0.29(Predicted)

2.7 Water Solubility: soluble in chloroform.

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Risk Statements: R36/37/38

3.1 Safety Statements: S24/25

3.1 Hazard Declaration: H315

3.1 Caution Statement: P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

3.1 WGK Germany: 3

3.1 Safety: Hazard Codes?of 2-Pyrrolidinemethanol, a,a-diphenyl-, (2S)- (CAS NO.112068-01-6):?Xi
Risk Statements: 36/37/38?
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 26-37/39-24/25-36?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S37/39: Wear suitable gloves and eye/face protection.?
S24/25: Avoid contact with skin and eyes.?
S36: Wear suitable protective clothing.
WGK Germany: 3
F: 10-34

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. NMR Spectrum

Mass spectrum (electron ionization)

6. Other Information

6.0 Usage: (S)-(-)-alpha,alpha-Diphenylprolinol is used to prepare the corresponding oxazaborolidines for the borane-mediated asymmetric reduction of ketones.

6.1 Merck: 14,155

6.2 BRN: 17103

6.3 Chemical Properties: white to beige crystals or crystalline powder

6.4 Uses: suzuki reaction

7. Computational chemical data

Molecular Weight: 253.345g/mol
Molecular Formula: C₁₇H₁₉NO
Compound Is Canonicalized: True
XLogP3-AA: 2.7
Exact Mass: 253.146664230
Monoisotopic Mass: 253.146664230
Complexity: 261
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 32.3
Heavy Atom Count: 19
Defined Atom Stereocenter Count: 1
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceB6IAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgAQCAAADGzBmAQwAILAAgCAAiBCAAACAAAgAAAIiIAICIgKJiKAkRGEcAAk0AGYmAeQ0OAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

8. Question & Answer

(S)-(+)-α,α-Diphenyl-2-pyrrolidinemethanol- Reaction / Application on synthetic works Jan 11 2021
(S)-(-)-α,α-Diphenyl-2-pyrrolidinemethanol (DPPM) is a bifunctional organocatalyst[1], which could be used in the following processes: DPPM reacts with catecholborane to form a spiroborate ester, which can be an efficient catalyst for the synthesis of enantiopure alcohols by borane redu...

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alpha,alpha-Diphenyl-L-prolinol