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119618-29-0 molecular structure
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(2R)-2-(trifluoromethyl)pyrrolidine

ChemBase ID: 16318
Molecular Formular: C5H8F3N
Molecular Mass: 139.1189296
Monoisotopic Mass: 139.06088392
SMILES and InChIs

SMILES:
N1[C@H](CCC1)C(F)(F)F
Canonical SMILES:
FC([C@H]1CCCN1)(F)F
InChI:
InChI=1S/C5H8F3N/c6-5(7,8)4-2-1-3-9-4/h4,9H,1-3H2/t4-/m1/s1
InChIKey:
VINAMCOZNJHNIH-SCSAIBSYSA-N

Cite this record

CBID:16318 http://www.chembase.cn/molecule-16318.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-(trifluoromethyl)pyrrolidine
IUPAC Traditional name
(2R)-2-(trifluoromethyl)pyrrolidine
Synonyms
(R)-(-)-2-(Trifluoromethyl)pyrrolidine
2(R)-2-Trifluoromethylpyrrolidine
2(R)-2-(Trifluoromethyl)pyrrolidine 95%
(R)-(-)-2-(三氟甲基)吡咯烷
CAS Number
119618-29-0
MDL Number
MFCD07784180
PubChem SID
24885536
160979625
PubChem CID
7015082

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.3908279  LogD (pH = 7.4) 1.1967195 
Log P 1.2277822  Molar Refractivity 27.3547 cm3
Polarizability 10.227822 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)
Melting Point
27-31°C expand Show data source
27-31°C expand Show data source
29-33 °C expand Show data source
29-33°C expand Show data source
Boiling Point
110-111 °C expand Show data source
110-111°C expand Show data source
110-112°C expand Show data source
Flash Point
26°C(79°F) expand Show data source
28 °C expand Show data source
28.9°C expand Show data source
82.4 °F expand Show data source
Optical Rotation
-11 (c=1 in methanol) expand Show data source
Storage Warning
Air Sensitive expand Show data source
Flammable/Harmful expand Show data source
KEEP COLD, CORROSIVE expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1325 expand Show data source
UN2925 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
4.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
11-22-36/37/38-50 expand Show data source
11-34 expand Show data source
Safety Statements
16-26-61 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H228-H302-H315-H319-H335-H400 expand Show data source
H314-H318-H228 expand Show data source
GHS Precautionary statements
P210-P261-P273-P305 + P351 + P338 expand Show data source
P280-P303+P361+P353-P305+P351+P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1325 4.1/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C5H8F3N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 680087 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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