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36724-68-2 molecular structure
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(2S)-1-(trifluoroacetyl)pyrrolidine-2-carbonyl chloride

ChemBase ID: 122864
Molecular Formular: C7H7ClF3NO2
Molecular Mass: 229.5841896
Monoisotopic Mass: 229.01174081
SMILES and InChIs

SMILES:
N1(C(=O)C(F)(F)F)[C@H](C(=O)Cl)CCC1
Canonical SMILES:
ClC(=O)[C@@H]1CCCN1C(=O)C(F)(F)F
InChI:
InChI=1S/C7H7ClF3NO2/c8-5(13)4-2-1-3-12(4)6(14)7(9,10)11/h4H,1-3H2/t4-/m0/s1
InChIKey:
NUOYJPPISCCYDH-BYPYZUCNSA-N

Cite this record

CBID:122864 http://www.chembase.cn/molecule-122864.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-1-(trifluoroacetyl)pyrrolidine-2-carbonyl chloride
IUPAC Traditional name
(2S)-1-(trifluoroacetyl)pyrrolidine-2-carbonyl chloride
Synonyms
TPC
(S)-(-)-N-(Trifluoroacetyl)prolyl chloride solution
(S)-(-)-N-(Trifluoroacetyl)pyrrolidine-2-carbonyl chloride solution
(S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl chloride
(S)-(-)-N-(三氟乙酰基)脯氨酰氯 溶液
(S)-(-)-N-(三氟乙酰基)吡咯烷-2-羰酰氯 溶液
CAS Number
36724-68-2
MDL Number
MFCD00010418
Beilstein Number
480791
PubChem SID
162217217
24854932
PubChem CID
3082449

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3082449 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.7157  H Acceptors
H Donor LogD (pH = 5.5) 1.1784592 
LogD (pH = 7.4) 1.1784592  Log P 1.1784592 
Molar Refractivity 42.4989 cm3 Polarizability 15.911972 Å3
Polar Surface Area 37.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Density
1.308 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.424 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
1593 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
40 expand Show data source
Safety Statements
36/37 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H351 expand Show data source
GHS Precautionary statements
P281 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
RID/ADR
UN 1593 6.1/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Concentration
0.1 M in methylene chloride expand Show data source
Grade
for GC expand Show data source
purum p.a. expand Show data source
Optical Purity
ee: 97% (GLC) expand Show data source
enantiomeric ratio: >96:4 (GC) expand Show data source
Empirical Formula (Hill Notation)
C7H7ClF3NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 248509 external link
Application
Derivatizing agent for the GC assay of chiral amines and alcohols.
Packaging
5, 25 g in glass bottle
Sigma Aldrich - 91694 external link
Other Notes
Chiral derivatizing agent for the analysis of alcohols and amines by GC or HPLC1,2,3,4

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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