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22348-31-8 molecular structure
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(2R)-2-(diphenylmethyl)pyrrolidine

ChemBase ID: 77453
Molecular Formular: C17H19N
Molecular Mass: 237.33946
Monoisotopic Mass: 237.15174961
SMILES and InChIs

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-/m1/s1
InChIKey:
OXOBKZZXZVFOBB-MRXNPFEDSA-N

Cite this record

CBID:77453 http://www.chembase.cn/molecule-77453.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-(diphenylmethyl)pyrrolidine
IUPAC Traditional name
(2R)-2-(diphenylmethyl)pyrrolidine
Synonyms
(2S)-2-Benzhydrylpyrrolidine
(2S)-2-(Diphenylmethyl)pyrrolidine
(R)-(+)-2-(Diphenylmethyl)pyrrolidine
(R)-2-Benzhydrylpyrrolidine
(R)-(+)-2-(二苯甲基)吡咯烷
CAS Number
22348-31-8
119237-64-8
MDL Number
MFCD14702328
MFCD01861800
MFCD00799525
PubChem SID
24879277
162042325
PubChem CID
16217114

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.54428446  LogD (pH = 7.4) 0.6608741 
Log P 3.7845972  Molar Refractivity 75.8388 cm3
Polarizability 29.953854 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
135°C/0.01mm expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.062 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5870(lit.) expand Show data source
Optical Rotation
[α]20/D +3.0°, c = 1% in chloroform expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C17H19N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 552542 external link
Application
Used as excellent chiral solvating agents to determine the enantiomeric composition of chiral carboxylic acids directly by NMR analysis.1
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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