(2S)-2-(diphenylmethyl)pyrrolidine

• ChemBase ID: 77462
• Molecular Formular: C17H19N
• Molecular Mass: 237.33946
• Monoisotopic Mass: 237.15174961
• SMILES: N1[C@@H](CCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: C1CN[C@@H](C1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H19N/c1-3-8-14(9-4-1)17(16-12-7-13-18-16)15-10-5-2-6-11-15/h1-6,8-11,16-18H,7,12-13H2/t16-/m0/s1
• InChIKey: OXOBKZZXZVFOBB-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(diphenylmethyl)pyrrolidine
• IUPAC Traditional name: (2S)-2-(diphenylmethyl)pyrrolidine
• Synonyms: (2R)-2-Benzhydrylpyrrolidine; (2R)-2-(Diphenylmethyl)pyrrolidine; (S)-(-)-2-(Diphenylmethyl)pyrrolidine; (S)-(-)-2-(二苯甲基)吡咯烷

Database IDs

• CAS Number: 22348-31-8; 119237-64-8
• MDL Number: MFCD01861800; MFCD00799525
• PubChem SID: 162042334; 24879276
• PubChem CID: 2734053

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.54428446
• LogD (pH = 7.4): 0.6608741
• Log P: 3.7845972
• Molar Refractivity: 75.8388 cm^3
• Polarizability: 29.953854 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 135 °C/0.01 mmHg(lit.)
• Flash Point: >110°C; 113 °C; 235.4 °F
• Density: 1.062; 1.062 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.587(lit.); n20/D 1.5870(lit.)
• Optical Rotation: [α]24/D -3.0°, c = 1% in chloroform

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C17H19N

DETAILS

Sigma Aldrich - 552534

Application
Used as excellent chiral solvating agents to determine the enantiomeric composition of chiral carboxylic acids directly by NMR analysis.1
Packaging
500 mg in glass bottle